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# A Microcalorimeter and Bolometer Model

## Introduction

A complete non-equilibrium theory for the noise in simple bolometers with ideal resistive thermometers was given by J. C. Mather in 1982 mather82  and extended to microcalorimeter performance two years later moseley . Here we use the terms bolometer and calorimeter in the conventional sense, respectively indicating power detectors and integrating energy detectors.

This theory shows that the performance of these devices improves dramatically as the operating temperature is reduced. However, at temperatures below $``$200 mK, it becomes increasingly difficult to construct a bolometer that behaves according to the ideal assumptions. The resistance of the thermometer becomes dependent on readout power as well as temperature and equilibration times between different parts of the detector become significant. Thermodynamic fluctuations between internal parts are then an additional noise source. The physical description for most of these effects is straightforward, but combining all of them into a detector model can be algebraically daunting.

Theoretical models that describe complex thermal architectures are necessary to understand the behavior of real devices, and some groups have already extended the “ideal” model developed by J. C. Mather in 1982 to include some non-ideal effects in order to explain their experimental results hoevers ; gildemeister ; flei ; piat . We developed a general bolometer and microcalorimeter model using the block diagram formalism of control theory. The formalism helps with the mechanics of the problem, while keeping the physical model reasonably transparent lee ; nivelle ; max\_feed . In the model we have included the thermal decoupling between the electron system and the phonon system in the thermometer, the so called hot-electron model, the thermal decoupling between the absorber and the thermometer, and non-ohmic behaviors of the thermometer in addition to the hot-electron effect. The hot-electron model assumes that the resistance of the thermometer depends on the temperature of the electrons, and there is a thermal resistance between the electrons and the crystal lattice through which the bias power must flow, increasing the temperature of the electrons above the temperature of the lattice, and therefore changing the thermometer resistance. This effect is well known in metals at low temperatures and has recently been studied in semiconductors in the variable range-hopping regime wang ; g\_hot-el ; dahai . The noise analysis incorporates terms for thermometer Johnson and $`1/f`$ noise, amplifier noise, load resistor Johnson noise, and thermodynamic fluctuations between the electron and phonon systems in the thermometer as well as between the absorber, the thermometer, and the heat sink. In the model we also included the effect of thermometer non-ohmic behavior, i.e. dependence of the thermometer resistance on the bias signal. This effect is particularly important when Transition Edge Sensors (TES) are used mark  and makes the model valuable for predicting the performance of this type of detector.

## I The ideal model

To help the reader understand the algebra of our model we decided to start our analysis with an overview of the ideal model that has been previously developed. Despite their different applications, bolometers and microcalorimeters are very similar detectors and the theory of their operation is largely the same. The considerations of this paper apply to both kinds of detectors unless otherwise specified and we will use the generic term “detectors” to refer to both.

Typically a bolometer or a microcalorimeter is composed of three parts: an absorber that converts the incident power or energy into a temperature variation, a sensor that reads out the temperature variation, and a thermal link between the detector and a heat sink. The sensor is typically a resistor whose resistance strongly depends on the temperature around the working point. An ideal detector can be represented by a discrete absorber of heat capacity $`C`$ in contact with the heat sink through a thermal conductivity $`G`$ (see Fig. 1), and a thermometer always at the temperature of the absorber. The thermometer sensitivity is specified by:

$$\alpha \frac{T}{R}\frac{dR}{dT},$$
(1)
where $`T`$ is the detector temperature and $`R`$ is the sensor resistance. The thermal conductivity $`G`$ is defined as:

$$G\frac{dP}{dT},$$
(2)
where $`P`$ is the power dissipated into the detector. The conductivity $`G`$ can generally be expressed as a power law of the detector temperature $`T`$, i.e. $`G=G_0T^\beta `$. Notice that numerically $`G_0`$ is equal to the thermal conductivity at 1 K, but dimensionally $`G_0`$ is a thermal conductivity divided by a temperature to the $`\beta `$.

In equilibrium, with no other input power than the Joule power $`P`$ used to read out the thermometer resistance, the equilibrium temperature of the detector $`T`$ is determined by integrating Eq. 2 between the heat sink temperature $`T_S`$ and the detector temperature:

$$_{T_S}^TG(T^{})𝑑T^{}=P(T).$$
(3)
Assuming the power law expression for $`G`$ introduced before and integrating it becomes:

$$(T^{\beta +1}T_S^{\beta +1})=\frac{\beta +1}{G_0}P(T).$$
(4)
It is important to remember, when calculating the equilibrium temperature, that the power $`P`$ depends on the value of the sensor resistance and, as a consequence, it depends on the temperature $`T`$, as explicitly indicated in Eq. 4. To calculate the equilibrium temperature it is therefore necessary to solve the system of equations represented by Eq. 4, the $`P`$ vs. $`R`$ curve and the $`R`$ vs. $`T`$ curve. In general,the system must be solved numerically.

Of interest from the point of view of the detector operation, is how the temperature rise $`\mathrm{\Delta }T`$ above the equilibrium temperature depends on an external incident power $`W`$. The power input to the detector ($`W+P`$) is partly stored into the heat capacity of the detector and partly flows to the heat sink through the thermal conductivity. The equation that determines the generic temperature $`T_D`$ of the detector is therefore:

$$C\frac{dT_D}{dt}+_{T_S}^{T_D}G(T^{})𝑑T^{}=W+P(T_D),$$
(5)
where we explicitly indicated that the bias power can be a function of the temperature $`T_D`$ and where the quantities $`T_D`$, $`W`$, and $`P`$ can be a function of time $`t`$. We can express the generic detector temperature $`T_D`$ as a function of the equilibrium temperature $`T`$ defined in Eq. 4 as $`T_D=T+\mathrm{\Delta }T`$. Eq. 5 then becomes:

$$C\frac{d(T+\mathrm{\Delta }T)}{dt}+_{T_S}^TG(T^{})𝑑T^{}+_T^{T+\mathrm{\Delta }T}G(T^{})𝑑T^{}=W+P(T+\mathrm{\Delta }T).$$
(6)
If we stay in the so called small signal limit, i.e. we assume that $`\mathrm{\Delta }T`$ is small compared to $`T`$, we can expand the second integral to lowest order in $`\mathrm{\Delta }T/T`$, obtaining:

$$C\frac{d(T+\mathrm{\Delta }T)}{dt}+_{T_S}^TG(T^{})𝑑T^{}+G(T)\mathrm{\Delta }T=W+P(T)+\mathrm{\Delta }P$$
(7)
with $`\mathrm{\Delta }P=P(T+\mathrm{\Delta }T)P(T)`$. Subtracting Eq. 3 from Eq. 7, and considering that the equilibrium temperature $`T`$ does not change with time, we obtain:

$$C\frac{d(\mathrm{\Delta }T)}{dt}+G\mathrm{\Delta }T=W+\mathrm{\Delta }P,$$
(8)
where for simplicity we expressed $`GG(T)`$.

In general, the bias power will change with temperature, since $`R`$ changes, and its expression depends on the bias source impedance. A typical bias circuit is illustrated in Fig. 2 where $`R`$ is the thermometer resistance and $`R_L`$ is a load resistor. The most commonly used bias conditions are near current bias ($`R_LR`$) and near voltage bias ($`R_LR`$). More complex bias circuits are also used, and can always be represented by the circuit of Fig. 2 using Thevenin equivalence theorems. Differentiating the expression for the Joule power $`P=I^2R=V^2/R`$ and using the bias circuit of Fig. 2 we obtain:

$$\mathrm{\Delta }P=\frac{P}{T}\frac{RR_L}{R_L+R}\alpha \mathrm{\Delta }T.$$
(9)
This term is generally referred to as the electro-thermal feedback term and it often plays an important role in the response of a detector. For simplicity in the small signal analytical calculations, we write the electro-thermal feedback term as:

$$\mathrm{\Delta }P=G_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T,$$
(10)
where

$$G_{\mathrm{𝐸𝑇𝐹}}\frac{P}{T}\frac{RR_L}{R_L+R}\alpha ,$$
(11)
so that Eq. 8 becomes:

$$C\frac{d(\mathrm{\Delta }T)}{dt}+(G+G_{\mathrm{𝐸𝑇𝐹}})\mathrm{\Delta }T=W$$
(12)
or, introducing an equivalent thermal conductivity $`G_{\mathrm{𝑒𝑓𝑓}}=G+G_{\mathrm{𝐸𝑇𝐹}}`$ (which we refer to as effective thermal conductivity):

$$C\frac{d(\mathrm{\Delta }T)}{dt}+G_{\mathrm{𝑒𝑓𝑓}}\mathrm{\Delta }T=W.$$
(13)
The easiest way to solve this differential equation is using Fourier transforms. The procedure is to use Fourier transforms to convert the terms of Eq. 13 to the frequency domain, solve the equation in the frequency domain where it becomes a linear equation, then Fourier invert transform the result to the time domain. The advantage of solving Eq. 13 in the frequency domain comes from the fact that the expression $`d\mathrm{\Delta }T(t)/dt`$ in the frequency domain becomes $`j\omega \mathrm{\Delta }T(\omega )`$, where we used the engineering notation $`j=\sqrt{1}`$. Equation 13 in the frequency domain then becomes:

$$j\omega C\mathrm{\Delta }T(\omega )+G_{\mathrm{𝑒𝑓𝑓}}\mathrm{\Delta }T(\omega )=W(\omega ).$$
(14)
whose solution is:

$$\mathrm{\Delta }T(\omega )=\frac{1}{G_{\mathrm{𝑒𝑓𝑓}}}\frac{1}{1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}}}W(\omega )$$
(15)
with $`\tau _{\mathrm{𝑒𝑓𝑓}}=C/G_{\mathrm{𝑒𝑓𝑓}}`$.

The detector system behaves as a low pass system, with time constant $`\tau _{\mathrm{𝑒𝑓𝑓}}`$. For negative electrothermal feedback $`G_{\mathrm{𝐸𝑇𝐹}}`$ must be positive and the detector time constant is shortened. For positive feedback $`G_{\mathrm{𝐸𝑇𝐹}}`$ is negative and the detector time constant is lengthened and, in the case of $`|G_{\mathrm{𝐸𝑇𝐹}}|`$ bigger than $`G`$, the detector becomes unstable. The sign of $`G_{\mathrm{𝐸𝑇𝐹}}`$ depends on the sign of $`\alpha `$ and on the bias condition used (i.e., the ratio $`R/R_L`$). In the small-signal (linear) limit considered here and in absence of amplifier noise, the signal has no effect on the detector performance. However positive feedback reduces the effect of amplifier noise, while negative feedback helps linearize the large signal gain, and improves microcalorimeter resolution for large signals at high count rate. Since it can usually be arranged that amplifier noise is negligible, these practical considerations normally favor negative feedback. People then use current bias ($`R<R_L`$) for detectors with negative $`\alpha `$ and voltage bias ($`R>R_L`$) for detectors with positive $`\alpha `$.

In operating a detector, what is really detected is not directly the temperature variation $`\mathrm{\Delta }T`$, but the resistance variation $`\mathrm{\Delta }R`$, which is read out either as a voltage or current variation, that is:

$$\mathrm{\Delta }V=V\frac{\alpha }{T}\frac{R_L}{R_L+R}\mathrm{\Delta }T$$
(16)
$$\mathrm{\Delta }I=I\frac{\alpha }{T}\frac{R}{R_L+R}\mathrm{\Delta }T.$$
(17)
We can generically indicate the output signal as $`X`$ and the relation between the output and the temperature as:

$$\frac{\mathrm{\Delta }X}{X}=\alpha A_{tr}\frac{\mathrm{\Delta }T}{T}$$
(18)
where $`A_{tr}`$ is a dimensionless parameter that quantifies how much the output signal is sensitive to resistance changes and that we call the transducer sensitivity. Numerically $`A_{tr}`$ is defined as:

$$A_{tr}\frac{R}{X}\frac{dX}{dR}.$$
(19)
Notice that the expression of $`A_{tr}`$ can be easily derived from Eqs. 18 and 16 or 17 for voltage and current readout, and is always smaller or equal to unity for passive bias circuit ($`R_L>0`$).

The response of a detector is usually quantified by the responsivity $`S(\omega )`$, defined as:

$$S(\omega )=\frac{\mathrm{\Delta }X(\omega )}{W(\omega )}$$
(20)
that is, the responsivity characterizes the response of the detector, $`\mathrm{\Delta }X`$, to an input power $`W`$. In the ideal model just described we can combine Eqs. 15 and 18 to obtain:

$$\mathrm{\Delta }X(\omega )=\frac{1}{G_{\mathrm{𝑒𝑓𝑓}}}\frac{1}{1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}}}\frac{X\alpha A_{tr}}{T}W(\omega ),$$
(21)
and the responsivity is then equal to:

$$S(\omega )=\frac{1}{G_{\mathrm{𝑒𝑓𝑓}}}\frac{1}{1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}}}\frac{X\alpha A_{tr}}{T}.$$
(22)
A detector at the working point is also often described by the complex dynamic impedance $`Z(\omega )=dV(\omega )/dI(\omega )`$. The dynamic impedance $`Z(\omega )`$ differs from the detector resistance $`R=V/I`$ due to effect of the electro-thermal feedback. When the current changes, the power dissipated into the detector changes too, therefore the temperature and the detector resistance change. It is often useful to express the detector performance and characteristics in terms of the dynamic impedance since it can be easily measured experimentally.

The calculation of the analytical expression of the dynamic impedance is simple. Differentiating Ohm’s law, $`V=IR`$, we obtain:

$$dV=IdR+RdI.$$
(23)
Using Eq. 8 in the frequency domain with $`W=0`$ and the definition of the thermometer sensitivity $`\alpha `$ in Eq. 1, we obtain:

$$dR=\frac{R}{T}\alpha dT=\frac{R\alpha }{GT}\frac{1}{1+j\omega \tau }dP.$$
(24)
with $`\tau =C/G`$. This $`\tau `$ is called the “intrinsic” or “thermal” time constant of the detector. Differentiating the expression of the Joule power dissipated into the thermometer $`P=VI`$, we obtain:

$$dP=VdI+IdV,$$
(25)
which, combined with Eqs. 23 and 24 gives:

$$dV=RdI+I\frac{R\alpha }{GT}\frac{1}{1+j\omega \tau }(IdV+VdI).$$
(26)
Notice that in Eqs. 23 through 26 most of the terms are function of the frequency $`\omega `$. Solving Eq. 26 we obtain:

$$Z(\omega )=\frac{dV(\omega )}{dI(\omega )}=R\frac{1+\frac{P\alpha }{GT}+j\omega \tau }{1\frac{P\alpha }{GT}+j\omega \tau }=Z_0\frac{1+j\omega \tau \frac{Z_0+R}{2Z_0}}{1+j\omega \tau \frac{Z_0+R}{2R}},$$
(27)
where we used the expression

$$Z_0=Z(\omega =0)=R\frac{1+\frac{P\alpha }{GT}}{1\frac{P\alpha }{GT}}.$$
(28)
Notice that when $`\omega \mathrm{}`$, $`ZR`$.

The dynamic impedance, $`Z(\omega )=dV/dI`$, is easily measured experimentally. It can be determined most readily by adding a small A.C. signal to the bias voltage and measuring the transfer function of the detector $`TF(\omega )`$. This is the ratio of amplitudes and relative phase between changes in the detector voltage and changes in the bias voltage as a function of frequency. Most spectrum analyzers have the capability of measuring the complex ratio between two signals as a function of frequency, and can do this simultaneously over the frequency range of interest using a band-limited white noise source. Signal averaging allows very precise measurement to be made while remaining in the small-signal limit. The dynamic impedance is easily derived from the transfer function using the value of the load resistance and making appropriate corrections for stray electrical capacitance or inductance in the circuit. For example, in the bias circuit of Fig. 2, without stray capacitance, the impedance is equal to: $`Z(\omega )=R_LTF(\omega )/(1TF(\omega ))`$.

It is then possible to determine values for many of the important parameters of the detector by fitting the real and imaginary parts of the transfer function by adjusting the thermal and electrical parameters in the expressions given in this paper. This is very valuable for diagnosing performance problems or improving the design of detectors. Note that when the thermometer temperature coefficient $`\alpha `$ is positive, the impedance can become infinite. It is then more convenient to work with the inverse quantity $`1/Z(\omega )=dI/dV`$.

In the case of a detector whose signal is read out as a voltage change, where the responsivity $`S`$ is defined as $`S(\omega )=dV(\omega )/dW(\omega )`$, we can also write:

$$S(\omega )=\frac{1}{2I}\frac{(Z_0/R)1}{(Z_0/R_L)+1}\frac{1}{1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}}}.$$
(29)
At this point we want to introduce a useful technique for analyzing the response of a bolometer or a microcalorimeter: block diagram algebra. This technique is generally used in electrical engineering to analyze feedback systems and it is very useful when extending the theory of bolometers and microcalorimeters to more complicated realistic systems. The algebra of block diagrams and the language of control theory have been successfully used before in the analysis of microcalorimeters and bolometer lee ; nivelle ; max\_feed . The basic idea is that a system with transfer function in the frequency domain equal to $`H(\omega )`$ is represented by the diagram of Fig. 3. If an input $`In(\omega )`$ is applied to the system the output is $`Out(\omega )=H(\omega )In(\omega )`$. Complicated systems can always be reduced to the system of Fig. 3 using the block diagram algebra. Fig. 4 shows some of the common operations that will be used in this paper. The procedure to solve the response of a system using the block diagram algebra is then the following:

* Write the differential equations that define the system response.
* Convert the equations to the frequency domain and, for each equation define the individual system response and the input to that system.
* Layout the block diagram that describes all the equations together.
* Use the block diagram algebra to reduce the block diagram to the form of Fig. 3 that represents the system response in the frequency domain.

This representation is particularly useful to deal with feedback systems, i.e. systems where the output is combined to the input through a transfer function $`G(\omega )`$ as in Fig. 5. In this case, whenever an external input $`In(\omega )`$ is applied to the system the output is:

$$Out(\omega )=\frac{H(\omega )}{1+H(\omega )G(\omega )}In(\omega )=H_{cl}(\omega )In(\omega ),$$
(30)
where $`H_{cl}(\omega )`$ is called the closed loop transfer function.

Going back to the theory of bolometers and microcalorimeters, we can write Eq. 12 as:

$$C\frac{d(\mathrm{\Delta }T)}{dt}+G\mathrm{\Delta }T=WG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T,$$
(31)
that, in the frequency domain, becomes:

$$j\omega C\mathrm{\Delta }T+G\mathrm{\Delta }T=WG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T.$$
(32)
We now want to generate the block diagram describing this equation. The left part represents the response of the system that we are analyzing (the output $`\mathrm{\Delta }T`$ as a function of an input power), while the right part represents the input to that system. The fact that the input depends on the output $`\mathrm{\Delta }T`$ is a consequence of feedback. The left part of the equation represents a low pass system with transfer function

$$H(\omega )=\frac{1}{G}\frac{1}{1+j\omega \tau }$$
(33)
The input consists of an external input $`W`$ minus the output itself modified by the transfer function $`G_{\mathrm{𝐸𝑇𝐹}}`$. This is a typical feedback system represented by the block diagram of Fig. 6, where we also included the conversion of $`\mathrm{\Delta }T`$ to $`\mathrm{\Delta }X`$. If we now solve the block diagram using the block diagram algebra and Eq. 30, we obtain:

$$\mathrm{\Delta }X(\omega )=\frac{1}{G+G_{\mathrm{𝐸𝑇𝐹}}}\frac{1}{1+j\omega \frac{C}{G+G_{\mathrm{𝐸𝑇𝐹}}}}\frac{X\alpha A_{tr}}{T}W(\omega )=\frac{1}{G_{\mathrm{𝑒𝑓𝑓}}}\frac{1}{1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}}}\frac{X\alpha A_{tr}}{T}W(\omega )$$
(34)
that is the same expression of Eq. 21.

## II The Hot-electron Model

A first order correction to the standard theory of bolometers and microcalorimeters is the introduction of the hot-electron model. The model assumes that the thermal coupling between electrons and lattice in the sensor at low temperature is weaker than the coupling between electrons, so that the electric power applied to the electrons rises them to a higher temperature than the lattice. This behavior is a known property of metals and has recently been quantified in doped silicon dahai , so that it affects both TES and semiconductor sensors. The detector can therefore be described as composed of two different systems: the electron system and the phonon or lattice system and the two are thermally connected by a thermal conductivity $`G_{el}`$. We assume for models derived in this paper that the detector resistance responds to the temperature of its electron system, and that the Joule power of the bias is dissipated there. For economy of presentation, the models derived here assume the input power enters through the absorber phonon system, which is then thermally connected to the thermometer lattice, and further to the heat sink through the thermal conductivity $`G`$ (see Fig. 7). There are important classes of detectors where signal power is absorbed directly in the electron system of the thermometer or absorber, and the primary thermal path to the heat sink could be from the absorber lattice or either electron system. In the general case, these all result in different thermal circuits, and the block diagrams must be modified accordingly. In the approximation of this section, the phonon system includes both the absorber and the phonons in the thermometer (we will discuss later the case of a decoupled absorber).

In equilibrium with no external power, the electron system is at a higher temperature than the phonon system is and the Joule power flows from the electron system to the phonon system and from there to the heat sink. The equilibrium temperature of the two systems without any signal power applied can be calculated in a way similar to that used for the simple model described in the previous paragraph. As reported in the literature, the thermal conductivity between electrons and phonons can be described as a power law of the electron temperature $`T_e`$ wang ; g\_hot-el :

$$G_{el}=G_{0e}T_e^{\beta _e}.$$
(35)
From the definition of thermal conductivity, we also have:

$$G_{el}=\frac{dP}{dT_e}$$
(36)
and if we combine the two and integrate from the lattice temperature $`T_l`$ to the equilibrium electron temperature $`T_e`$ we obtain

$$T_e^{\beta _e+1}=\frac{\beta _e+1}{G_{0e}}P(T_e)+T_l^{\beta _e+1}$$
(37)
where we explicitly indicated the dependence of the power $`P`$ on the electron temperature $`T_e`$. The equilibrium temperature of the lattice system is still determined by Eq. 4 that, in this case, can be written as:

$$(T_l^{\beta +1}T_S^{\beta +1})=\frac{\beta +1}{G_0}P(T_e).$$
(38)
Equations 37 and 38 represent a system with two variables $`T_e`$ and $`T_l`$ that can be solved numerically.

Here we are considering detectors where the external power is absorbed in the phonon system, and the sensitivity of the detector can be strongly affected by the reduced sensitivity of $`T_e`$ to changes in $`T_l`$ introduced by the equilibrium difference of these temperatures and non-linear nature of $`G_{el}`$. We consider these effects in two steps. A first approximation is to assume that the heat capacity of the electron system is negligible. This case can be solved easily, and it is sufficient in many cases. We will then derive the general result for $`C_e0`$.

### II.1 Hot Electron Model with $`C_e`$ = 0

If the electron system heat capacity $`C_e`$ can be neglected, the dependence of the electron temperature on the lattice temperature is simply determined by Eq. 37. When the temperature of the lattice system changes by $`\mathrm{\Delta }T_l`$ the temperature of the electron system will instantly change by $`\mathrm{\Delta }T_e`$ and Eq. 37 becomes:

$$(T_e+\mathrm{\Delta }T_e)^{\beta _e+1}=\frac{\beta _e+1}{G_{0e}}P(T_e+\mathrm{\Delta }T_e)+(T_l+\mathrm{\Delta }T_l)^{\beta _e+1}.$$
(39)
If we subtract Eq. 37 from Eq. 39 we obtain

$$(T_e+\mathrm{\Delta }T_e)^{\beta _e+1}T_e^{\beta _e+1}=\frac{\beta _e+1}{G_{0e}}(P(T_e+\mathrm{\Delta }T_e)P(T_e))+(T_l+\mathrm{\Delta }T_l)^{\beta _e+1}T_l^{\beta _e+1}.$$
(40)
Assuming that $`\mathrm{\Delta }T_eT_e`$ and $`\mathrm{\Delta }T_lT_l`$ we can expand Eq. 40 to lowest order in $`\mathrm{\Delta }T_e/T_e`$ and $`\mathrm{\Delta }T_l/T_l`$, obtaining:

$$(1+(\beta _e+1)\frac{\mathrm{\Delta }T_e}{T_e})T_e^{\beta _e+1}T_e^{\beta _e+1}=\frac{\beta _e+1}{G_{0e}}\mathrm{\Delta }P+(1+(\beta _e+1)\frac{\mathrm{\Delta }T_l}{T_l})T_l^{\beta _e+1}T_l^{\beta _e+1}$$
(41)
that reduces to:

$$T_e^{\beta _e}\mathrm{\Delta }T_e=\frac{\mathrm{\Delta }P}{G_{0e}}+T_l^{\beta _e}\mathrm{\Delta }T_l.$$
(42)
We already calculated the change in Joule power $`\mathrm{\Delta }P`$ in Eqs. 9 and 10, that in the hot electron case depends on the change in electron temperature $`\mathrm{\Delta }T_e`$:

$$\mathrm{\Delta }P=G_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T_e,$$
(43)
therefore

$$\mathrm{\Delta }T_e=\frac{T_l^{\beta _e}}{T_e^{\beta _e}+\frac{G_{\mathrm{𝐸𝑇𝐹}}}{G_{0e}}}\mathrm{\Delta }T_l=\frac{G_{el}(T_l)}{G_{el}(T_e)+G_{\mathrm{𝐸𝑇𝐹}}}\mathrm{\Delta }T_l=\frac{G_{el}(T_l)}{G_{el}(T_e)}\frac{1}{1+\frac{G_{\mathrm{𝐸𝑇𝐹}}}{G_{el}(T_e)}}\mathrm{\Delta }T_l=A_{el}\mathrm{\Delta }T_l$$
(44)
where $`G_{el}(T_e)`$ is the electron-lattice thermal conductivity calculated at the electron temperature and $`G_{el}(T_l)`$ is the electron-lattice thermal conductivity calculated at the lattice temperature, and:

$$A_{el}=\frac{\mathrm{\Delta }T_e}{\mathrm{\Delta }T_l}=\frac{G_{el}(T_l)}{G_{el}(T_e)}\frac{1}{1+\frac{G_{\mathrm{𝐸𝑇𝐹}}}{G_{el}(T_e)}}.$$
(45)
The quantity $`A_{el}`$ is adimensional and represents the temperature sensitivity of the thermometer. When $`A_{el}=1`$, the thermometer is completely sensitive to temperature changes in the lattice system, when $`A_{el}=0`$ the thermometer is completely insensitive to temperature changes in the lattice.

We now want to represent the detector using the block diagram algebra. The detector behavior is described by Eqs. 1831, and 44, that in the frequency domain can be written as:

$$j\omega C\mathrm{\Delta }T_l+G\mathrm{\Delta }T_l=WG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T_e,$$
(46)
$$\mathrm{\Delta }T_e=A_{el}\mathrm{\Delta }T_l,$$
(47)
and

$$\mathrm{\Delta }X=\frac{X\alpha A_{tr}}{T_e}\mathrm{\Delta }T_e.$$
(48)
Converting these three equations in block diagram algebra and connecting the blocks of the algebra together we obtain the representation of Fig. 8a. With some simple algebra, the diagram is equivalent to that of Fig. 8b, and considering that $`G_{\mathrm{𝐸𝑇𝐹}}\alpha `$, the hot electron model with negligible heat capacity of the electron system is then equivalent to the standard model with the substitutions:

$$\alpha \alpha _{\mathrm{𝑒𝑓𝑓}}=A_{el}\alpha $$
(49)
$$TT_e$$
(50)
and therefore the responsivity of the detector becomes

$$S(\omega )=\frac{1}{(G+A_{el}G_{\mathrm{𝐸𝑇𝐹}})}\frac{1}{(1+j\omega \tau _{\mathrm{𝑒𝑓𝑓}})}\frac{A_{el}\alpha XA_{tr}}{T_e}.$$
(51)
with $`\tau _{\mathrm{𝑒𝑓𝑓}}=C_l/(G+A_{el}G_{\mathrm{𝐸𝑇𝐹}})`$, where $`C_l`$ is the lattice heat capacity.

### II.2 Hot Electron Model with C<sub>e</sub> $``$ 0

If the heat capacity of the electron system is not negligible, the electron temperature is defined (in analogy to Eq. 5) by:

$$C_e\frac{dT_e}{dt}+_{T_l}^{T_e}G_{el}(T^{})𝑑T^{}=P(T_e)$$
(52)
with $`G_{el}`$ defined by Eq. 35. What we are interested in is the rise of the electron temperature $`\mathrm{\Delta }T_e`$ above equilibrium when the lattice temperature rises by $`\mathrm{\Delta }T_l`$. Eq. 52 then becomes

$$C_e\frac{d(T_e+\mathrm{\Delta }T_e)}{dt}+_{T_l+\mathrm{\Delta }T_l}^{T_e+\mathrm{\Delta }T_e}G_{el}(T^{})𝑑T^{}=P(T_e+\mathrm{\Delta }T_e).$$
(53)
Subtracting Eq. 52 from Eq. 53 we obtain

$$C_e\frac{d(\mathrm{\Delta }T_e)}{dt}+_{T_e}^{T_e+\mathrm{\Delta }T_e}G_{el}(T^{})𝑑T^{}_{T_l}^{T_l+\mathrm{\Delta }T_l}G_{el}(T^{})𝑑T^{}=\mathrm{\Delta }P$$
(54)
which, using Eq. 35 and expanding the result to lowest order in $`\mathrm{\Delta }T_e/T_e`$ and $`\mathrm{\Delta }T_l/T_l`$, becomes

$$C_e\frac{d(\mathrm{\Delta }T_e)}{dt}+G_{el}(T_e)\mathrm{\Delta }T_e=G_{el}(T_l)\mathrm{\Delta }T_lG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T_e,$$
(55)
with $`G_{\mathrm{𝐸𝑇𝐹}}`$ defined by Eq. 43. The system of Eq. 55 is represented by the block diagram of Fig. 9 with $`\tau _{el}=C_e/G_{el}(T_e)`$, which has the solution

$$\mathrm{\Delta }T_e(\omega )=A_{el}\frac{1}{1+j\omega \tau _e}\mathrm{\Delta }T_l,$$
(56)
with $`\tau _e=C_e/(G_{el}(T_e)+G_{\mathrm{𝐸𝑇𝐹}})`$ and $`A_{el}`$ defined by Eq. 45. Notice that Eq. 56 reduces to Eq. 44 if $`C_e=0`$.

The behavior of the lattice system is still regulated by Eqs. 5, 7 and 8, with the substitutions of $`C_l`$ for $`C`$ and of $`T_l`$ for $`T`$, i.e.:

$$C_l\frac{d(\mathrm{\Delta }T_l)}{dt}+G\mathrm{\Delta }T_l=W+\mathrm{\Delta }P_l.$$
(57)
The power $`P_l`$ is the power flowing from the electron system to the lattice system through the thermal conductivity $`G_{el}`$:

$$P_l=_{T_l}^{T_e}G_{el}(T^{})𝑑T^{}.$$
(58)
Therefore

$$\mathrm{\Delta }P_l=_{T_e}^{T_e+\mathrm{\Delta }T_e}G_{el}(T^{})𝑑T^{}_{T_l}^{T_l+\mathrm{\Delta }T_l}G_{el}(T^{})𝑑T^{},$$
(59)
which, considering the expression of Eq. 35 for the thermal conductivity and expanding the result to lowest order in $`\mathrm{\Delta }T_e/T_e`$ and $`\mathrm{\Delta }T_l/T_l`$, becomes:

$$\mathrm{\Delta }P_l=G_{el}(T_e)\mathrm{\Delta }T_eG_{el}(T_l)\mathrm{\Delta }T_l.$$
(60)
Eq. 57 then becomes:

$$C_l\frac{d(\mathrm{\Delta }T_l)}{dt}+G\mathrm{\Delta }T_l=W+G_{el}(T_e)\mathrm{\Delta }T_eG_{el}(T_l)\mathrm{\Delta }T_l.$$
(61)
Equations 55 and 61 can be written in the frequency domain as:

$$j\omega C_e\mathrm{\Delta }T_e+G_{el}(T_e)\mathrm{\Delta }T_e=G_{el}(T_l)\mathrm{\Delta }T_lG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T_e$$
(62)
and

$$j\omega C_l\mathrm{\Delta }T_l+G\mathrm{\Delta }T_l=W+G_{el}(T_e)\mathrm{\Delta }T_eG_{el}(T_l)\mathrm{\Delta }T_l,$$
(63)
and are represented by the block diagram of Fig. 10a. The diagram can be solved to obtain an analytical expression for the detector responsivity. In Figs. 10b and 10c we show two intermediate steps in the solution of the block diagram algebra. The detector responsivity is then equal to:

$$S(\omega )=\frac{1}{G_{\mathrm{𝐸𝑇𝐹}}A_{el}(1+j\omega \frac{C_e}{G_{\mathrm{𝐸𝑇𝐹}}})+G(1+j\omega \tau _l)(1+j\omega \tau _e)}\frac{A_{el}X\alpha A_{tr}}{T_e}.$$
(64)
with $`\tau _l=C_l/G`$. Notice that in the case of $`C_e=0`$ this expression reduces to Eq. 51, i.e. the hot electron model with negligible electron heat capacity, as expected.

Moreover, in the case of $`G_{0e}\mathrm{}`$, i.e. electrons and phonons can be thermally considered as a single system the responsivity becomes:

$$S(\omega )=\frac{1}{(G+G_{\mathrm{𝐸𝑇𝐹}})}\frac{1}{\left(1+j\omega \frac{C_l+C_e}{G+G_{\mathrm{𝐸𝑇𝐹}}}\right)}\frac{XA_{tr}\alpha }{T_e}.$$
(65)
This is just the ideal responsivity of a bolometer or microcalorimeter with thermal conductivity $`G`$, temperature $`T_e`$ and heat capacity $`C=C_l+C_e`$.

In analogy to Eqs. 23 through 27, we can also calculate the dynamic impedance of the detector. We can write Eqs. 62 and 63 without external power $`W`$ and explicitly using the symbol $`\mathrm{\Delta }P`$ for the change in Joule power: Converting Eqs. 55 and 61 to the frequency domain we obtain:

$$j\omega C_e\mathrm{\Delta }T_e+G_{el}(T_e)\mathrm{\Delta }T_e=G_{el}(T_l)\mathrm{\Delta }T_l+\mathrm{\Delta }P$$
(66)
and

$$j\omega C_l\mathrm{\Delta }T_l+G\mathrm{\Delta }T_l=G_{el}(T_e)\mathrm{\Delta }T_eG_{el}(T_l)\mathrm{\Delta }T_l.$$
(67)
Combining Eqs. 1232566 and 67, we then obtain:

$$Z(\omega )=R\frac{(G+G_{el}(T_l)+j\omega C_l)\left(G_{el}(T_e)+j\omega C_e+\frac{P\alpha }{T_e}\right)G_{el}(T_e)G_{el}(T_l)}{(G+G_{el}(T_l)+j\omega C_l)\left(G_{el}(T_e)+j\omega C_e\frac{P\alpha }{T_e}\right)G_{el}(T_e)G_{el}(T_l)}$$
(68)
## III Noise sources

There are several noise sources that affect the performance of bolometers and microcalorimeters, most of which have already been taken into account by Mather in 1982 mather82 . These include the Johnson noise of the sensor, the thermal noise due to the thermal link between the detector and the heat sink (also referred to as phonon noise), the Johnson noise of the load resistor used in the bias circuit and the noise of the read-out electronics (amplifier noise). In his paper Mather also mentions a $`1/f`$ noise contribution that seems to be more related to the sensor characteristics. This noise has been studied and quantified for silicon implanted thermistors by Han et al. in 1998 han .

The effect of the noise on the detector performance is generally quantified by the Noise Equivalent Power ($`NEP`$). The $`NEP`$ corresponds to the power $`W(\omega )`$ that would be necessary as input of the detector to generate an output $`\mathrm{\Delta }X(\omega )`$ equal to the output generated by the noise. The $`NEP`$ is calculated as the ratio between the output $`\mathrm{\Delta }X(\omega )`$ generated by the noise and the responsivity of the detector $`S(\omega )`$. In the case of bolometers, the $`NEP`$ directly quantifies the limit of the bolometer in detecting a power signal at frequency $`\omega `$. In the case of microcalorimeters the $`NEP`$ is related to the best possible energy resolution of the microcalorimeter by the expression moseley :

$$\mathrm{\Delta }E_{RMS}=\frac{1}{\sqrt{_0^{\mathrm{}}\frac{2d\omega }{\pi NEP^2(\omega )}}}.$$
(69)
Here we want to analyze the effect of the noise on the detector performance in the picture of the hot electron model. The introduction of the hot electron model has two main effects: it changes the $`NEP`$ of the noise sources and it introduces a new noise term, that is the thermal noise due to the thermal fluctuations between the lattice and electron systems.

### III.1 Effect of the Hot Electron Model on the Noise

The different noise contributions affect the detector in different ways. In particular, the thermal noise corresponds to a power noise on the lattice system. The Johnson noise is calculated as a voltage fluctuation but can be introduced in the model as an electron temperature noise term. The $`1/f`$ noise is calculated as a fluctuation in the value of the resistance but can be described as electron temperature noise term as well. The load resistor noise can be described as a noise that adds to the output signal and also generates a Joule power noise on the electron system. The amplifier noise adds directly to the output signal. In Fig. 11a the contribution of the different noise terms in the microcalorimeter are shown. The same noise sources in the ideal model scenario are shown in Fig. 11b max\_feed . Dimensionally, the thermal noise $`P_{th}`$ is a power spectral density (in units of $`W/\sqrt{Hz}`$), the Johnson noise $`e_J`$ and the load resistor noise $`e_{R_L}`$ are voltage spectral densities ($`V/\sqrt{Hz}`$), the $`1/f`$ noise $`\left(\frac{\mathrm{\Delta }R}{R}\right)_{1/f}`$ has dimensions $`Hz^{1/2}`$ and the amplifier noise $`e_{amp}`$ has the dimension of the transducer output $`X`$ divided by square root of frequency ($`V/\sqrt{Hz}`$ or $`A/\sqrt{Hz}`$). The thermal noise has been calculated quantitatively by Mather in 1982 (assuming diffusive thermal conductivity) and is equal to:

$$P_{th}=\sqrt{4k_bGT_l^2}\left(\frac{_{T_S}^{T_l}\frac{(T^{}k(T^{}))^2}{(T_lk(T_l))^2}𝑑T^{}}{_{T_S}^{T_l}\frac{k(T^{})}{k(T_l)}𝑑T^{}}\right)^{1/2}$$
(70)
where $`k_b`$ is the Boltzmann constant and $`k(T^{})`$ is the function describing the temperature dependence of the thermal conductivity of the heat link material.

The Johnson noise of the sensor resistance is simply described by:

$$e_J=\sqrt{4k_bT_eR}$$
(71)
The Load resistor noise can be represented by a voltage noise across the detector, equal to:

$$e_{R_L}=\sqrt{4k_bT_SR_L}\frac{R}{R_L+R}$$
(72)
where we assumed that the electrical circuit is heat sunk at the temperature $`T_S`$. This noise adds directly to the output signal as a voltage $`e_{R_L}`$ or as a current $`i_{R_L}=e_{R_L}/R`$, and generates Joule power noise in the electron system $`P_{R_L}=2Ie_{R_L}`$ (see Fig. 11).

The $`1/f`$ noise is, by definition, frequency dependent, and it is usually described as a fluctuation in the value of the resistance:

$$\left(\frac{\mathrm{\Delta }R}{R}\right)_{1/f}\frac{1}{\sqrt{\omega }}.$$
(73)
Solving the block diagram of Fig. 11 independently for each noise contribution and using the expression of $`S(\omega )`$ of Eq. 64 we obtain:

$$NEP_{th}=P_{th}$$
(74)
$$NEP_J=\sqrt{\frac{4k_bT_e}{P\alpha ^2}}\frac{T_e^{\beta _e+1}}{T_l^{\beta _e}}\left(G(1+j\omega \tau _l)(1+j\omega \tau _{el})+j\omega C_e\frac{T_l^{\beta _e}}{T_e^{\beta _e}}\right)$$
(75)
$$NEP_{R_L}=\frac{e_{R_L}}{S(\omega )}+\frac{2Ie_{R_L}}{G_{el}(T_l)}\left(G+G_{el}(T_l)+j\omega C_l\right)$$
(76)
$$NEP_{1/f}=\left(\frac{\mathrm{\Delta }R}{R}\right)_{1/f}\frac{T_e}{\alpha }\frac{T_e^{\beta _e}}{T_l^{\beta _e}}\left(G(1+j\omega \tau _l)(1+j\omega \tau _{el})+j\omega C_e\frac{T_l^{\beta _e}}{T_e^{\beta _e}}\right)$$
(77)
$$NEP_{amp}=\frac{e_{amp}}{S(\omega )}.$$
(78)
Notice that the $`NEP`$ due to the read-out electronics and to the load resistor are the only terms that depend on the electro-thermal feedback. Therefore, if these terms are small compared to the other contributions, as it is usually the case, the electro-thermal feedback changes the time constant of the detector, but does not affect $`NEP(\omega )`$.

The expression of the $`NEP`$ in the case of negligible electron heat capacity is easily derived using $`C_e=0`$. Notice that in the limit of $`G_{0e}\mathrm{}`$, Eqs. 74 and 75 reduce to the ideal expressions calculated by Mather mather82 :

$$NEP_{th}=P_{th}$$
(79)
$$NEP_J=\frac{\sqrt{4k_bT_e}}{\sqrt{P}\alpha }T_eG\left(1+j\omega \frac{C_l+C_e}{G}\right).$$
(80)
### III.2 Thermal Noise Due to Hot Electron Decoupling

The hot electron model also introduces an extra noise term in addition to those just considered. This is due to power fluctuations between the lattice and electron system. The magnitude of these fluctuations depends in part on the physics of the electron-phonon decoupling. A simple expression appropriate for “radiative” energy transfer was calculated by Boyle and Rodger in 1959 boyle :

$$P_{he}=\sqrt{2k_bG_{el}(T_e)\frac{T_e^5+T_l^5}{T_e^3}}.$$
(81)
A more rigorous expression for electron-phonon decoupling has also been calculated by Golwala et al. in 1997 golwala .

Notice that these fluctuations transport power from the lattice system to the electron system and viceversa, therefore if a power $`P_{he}`$ adds to the electron system, the same power $`P_{he}`$ is subtracted from the lattice system. The effect is shown in the block diagram of Fig. 11. Solving the block diagram for the hot electron noise we obtain:

$$NEP_{he}=P_{he}\frac{G}{G_{el}(T_l)}(1+j\omega \tau _l),$$
(82)
where $`\tau _l`$ has been previously defined as $`\tau _l=C_l/G`$. This expression does not depend on $`C_e`$, therefore is valid also for the case $`C_e=0`$. Moreover, if $`G_{0e}\mathrm{}`$, this term is zero, as expected.

## IV Absorber Decoupling

Another aspect that may affect the performance of bolometers and microcalorimeters that we want to study is the effect of the absorber thermal conductivity. Most of the detectors are built with absorber and sensor as different entities connected by epoxy or other material with a thermal conductivity $`G_a`$. Depending on the experimental setup, there are different configurations that must be used to describe the thermal system. For example, the thermal link to the heat sink can be through the absorber or the thermometer and the absorber can be in thermal connection with the lattice system (when an electrical insulating material is used) or the electron system (when a conducting material is used).

What we want to analyze here is the case in which the detector is connected to the heat sink through the thermometer lattice system and the absorber is connected to the lattice system of the thermometer. In this case, the external power hits the absorber, is released to the lattice system and then detected in the electron system (see Fig. 12). We assume that the absorber has a heat capacity $`C_a`$. Notice that the analytical tools that we give here can be easily used to quantify the behavior of any other configuration.

### IV.1 Responsivity and Dynamic Impedance

In equilibrium, with no other power input than the Joule power in the sensor, there is no power flow through the thermal link $`G_a`$ and therefore the temperature of the absorber is equal to the lattice temperature $`T_a=T_l`$. If an external power $`W`$ is applied to the absorber, the detector is described in the frequency domain by the set of equations:

$$j\omega C_a\mathrm{\Delta }T_a+G_a\mathrm{\Delta }T_a=W+G_a\mathrm{\Delta }T_l$$
(83)
$$j\omega C_l\mathrm{\Delta }T_l+(G+G_a+G_{el}(T_l))\mathrm{\Delta }T_l=G_a\mathrm{\Delta }T_a+G_{el}(T_e)\mathrm{\Delta }T_e$$
(84)
$$j\omega C_e\mathrm{\Delta }T_e+G_{el}(T_e)\mathrm{\Delta }T_e=G_{el}(T_l)\mathrm{\Delta }T_lG_{\mathrm{𝐸𝑇𝐹}}\mathrm{\Delta }T_e.$$
(85)
If we want to build the block diagram associated with these three equations we can consider the left side of the equations as the response function of the three systems (absorber, lattice, electrons), and the right side as the input to each system. Connecting the three systems gives the block diagram of Fig. 13. The diagram can be solved to obtain the detector responsivity:

$$\begin{array}{c}S(\omega )=\frac{1}{j\omega C_a(1+j\omega \tau _e)+(1+j\omega \tau _e)(1+j\omega \tau _a)(G+G_{el}(T_l)+j\omega C_l)G_{el}(T_e)A_{el}(1+j\omega \tau _a)}\frac{A_{el}X\alpha A_{tr}}{T_e}\end{array}$$
(86)
with $`\tau _a=C_a/G_a`$. Notice that if $`G_a\mathrm{}`$ this expressions reduces to the one without absorber decoupling for a detector with lattice heat capacity $`C_l=C_l+C_a`$.

Using Eqs. 12325, and 83 through 85, we can also calculate the detector dynamic impedance:

$$\begin{array}{c}Z(\omega )=R\frac{[(G+G_{el}(T_l)+j\omega C_l)(1+j\omega \tau _a)+j\omega C_a]\left(G_{el}(T_e)+j\omega C_e+\frac{P\alpha }{T_e}\right)G_{el}(T_e)G_{el}(T_l)(1+j\omega \tau _a)}{[(G+G_{el}(T_l)+j\omega C_l)(1+j\omega \tau _a)+j\omega C_a]\left(G_{el}(T_e)+j\omega C_e\frac{P\alpha }{T_e}\right)G_{el}(T_e)G_{el}(T_l)(1+j\omega \tau _a)}\end{array}$$
(87)
### IV.2 Noise contribution

As in the hot electron model of the thermometer, there are two effects introduced by the thermal link between the absorber and the lattice system. The first effect is that the response of the detector is different, therefore the $`NEPs`$ due to thermal, Johnson, $`1/f`$, load resistor, amplifier, and hot-electron noise are different. The second effect is the introduction of an extra noise term due to the power fluctuations between absorber and lattice.

Fig. 14 shows the block diagram of the detector with the noise sources evident. As in the hot electron model, the noise due to the link between absorber and lattice can be described as a power flow out of the absorber and into the lattice or viceversa. This power has same value $`P_a`$, but opposite sign at the two ends of the link. Since the temperature of absorber and lattice systems are equal, the value of $`P_a`$ is simply:

$$P_a=\sqrt{4k_bG_aT_l^2}.$$
(88)
Solving the block diagram of Fig. 14 independently for each noise source we obtain:

$$NEP_{th}=P_{th}(1+j\omega \tau _a)$$
(89)
$$\begin{array}{c}NEP_J=\sqrt{\frac{4k_bT_e}{P\alpha ^2}}\frac{T_e^{\beta _e+1}}{T_l^{\beta _e}}\left[(1+j\omega \tau _{el})\left(j\omega C_a+G(1+j\omega \tau _a)(1+j\omega \tau _l)\right)+(1+j\omega \tau _a)\frac{T_l^{\beta _e}}{T_e^{\beta _e}}j\omega C_e\right]\end{array}$$
(90)
$$\begin{array}{ccc}\hfill NEP_{1/f}& =& \left(\frac{\mathrm{\Delta }R}{R}\right)_{1/f}\frac{T_e}{\alpha }\frac{T_e^{\beta _e}}{T_l^{\beta _e}}\hfill \\ & \times & \left[(1+j\omega \tau _{el})\left(j\omega C_a+G(1+j\omega \tau _a)(1+j\omega \tau _l)\right)+(1+j\omega \tau _a)\frac{T_l^{\beta _e}}{T_e^{\beta _e}}j\omega C_e\right]\hfill \end{array}$$
(91)
$$NEP_{R_L}=\frac{e_{R_L}}{S(\omega )}+\frac{2Ie_{R_L}}{G_{el}(T_l)}\left[j\omega C_a+(1+j\omega \tau _a)(G+G_{el}(T_l)+j\omega C_l)\right]$$
(92)
$$NEP_{amp}=e_{amp}/S(\omega )$$
(93)
$$NEP_{he}=\frac{P_{he}}{G_{el}(T_l)}\left[j\omega C_a+G(1+j\omega \tau _a)(1+j\omega \tau _l)\right]$$
(94)
$$NEP_a=P_aj\omega \tau _a$$
(95)
Notice again that if $`G_a\mathrm{}`$ these expressions are equal to the hot-electron expressions for a detector with lattice heat capacity $`C_l+C_a`$ and the absorber $`NEP`$ is equal to zero.

## V Non-ohmic Behavior of the Thermometer

Another effect that may change the performance of a detector is the non-ohmic behavior of the thermometer, i.e., the thermometer resistance may not depend only on the thermometer electron temperature, but also on the current (or voltage) that is used to readout the temperature change: $`R=R(T_e,I)`$ mather84 . This effect is particularly strong when TES thermometers are used mark . The responsivity of a detector with non-ohmic thermometer has already been calculated by J. C. Mather in 1984 mather84  and its effect on TES microcalorimeters has been studied in detail by M. A. Lindeman in 2000 mark . A non-ohmic thermometer can also be easily included in our model. If the resistance of the thermometer depends on the readout signal, we can write:

$$dR=\frac{R}{T_e}\alpha _IdT_e+\frac{R}{I}\beta _IdI$$
(96)
or equivalently

$$dR=\frac{R}{T_e}\alpha _VdT_e+\frac{R}{V}\beta _VdV,$$
(97)
where:

$$\alpha _I=\frac{T_e}{R}\frac{R}{T_e}|_I,\beta _I=\frac{I}{R}\frac{R}{I}|_{T_e},\alpha _V=\frac{T_e}{R}\frac{R}{T_e}|_V,\mathrm{and}\beta _V=\frac{V}{R}\frac{R}{V}|_{T_e}.$$
(98)
Using Eq. 96 or Eq. 97 is equivalent, and it is always possible to go from one notation to the other using Ohm’s laws:

$$\beta _V=\frac{\beta _I}{1+\beta _I}\mathrm{and}\alpha _V=\frac{\alpha _I}{1+\beta _I}.$$
(99)
The only terms in our model that are affected by the non-ohmic behavior are the electro-thermal feedback term $`G_{\mathrm{𝐸𝑇𝐹}}`$ and the transducer responsivity $`A_{tr}`$. We can calculate them assuming the bias circuit of Fig. 2.

$$P=I^2R\mathrm{\Delta }P=2IR\mathrm{\Delta }I+I^2\mathrm{\Delta }R,$$
(100)
$$I=\frac{V_{bias}}{R_L+R}\mathrm{\Delta }I=\frac{I}{R_L+R}\mathrm{\Delta }R,$$
(101)
and

$$V=V_{bias}IR_L\mathrm{\Delta }V=R_L\mathrm{\Delta }I.$$
(102)
Using Eq. 96 we obtain:

$$\mathrm{\Delta }P=\frac{P}{T_e}\frac{RR_L}{R_L+R(1+\beta _I)}\alpha _I\mathrm{\Delta }T_e,$$
(103)
$$\frac{\mathrm{\Delta }V}{V}=\alpha _I\frac{R_L}{R_L+R(1+\beta _I)}\frac{\mathrm{\Delta }T_e}{T_e},$$
(104)
and

$$\frac{\mathrm{\Delta }I}{I}=\alpha _I\frac{R}{R_L+R(1+\beta _I)}\frac{\mathrm{\Delta }T_e}{T_e}.$$
(105)
The model describing a non-ohmic thermometer is therefore identical to that describing a linear one, with the substitution:

$$\alpha \alpha _I$$
(106)
$$G_{\mathrm{𝐸𝑇𝐹}}=\frac{P}{T_e}\frac{RR_L}{R_L+R(1+\beta _I)}\alpha _I,$$
(107)
and

$$A_{tr}=\frac{R_L}{R_L+R(1+\beta _I)}$$
(108)
for voltage readout, or

$$A_{tr}=\frac{R}{R_L+R(1+\beta _I)}$$
(109)
for current readout. With this substitution in the equations that we derived previously in the paper, it is possible to predict both responsivity and noise in the detector.

We can also use Eq. 96 to calculate the dynamic impedance of the detector. In the case of absorber and hot-electron decoupling we obtain:

$$\begin{array}{ccc}\hfill Z(\omega )& =& R(\beta _I+1)\hfill \\ & \times & \frac{[(G+G_{el}(T_l)+j\omega C_l)(1+j\omega \tau _a)+j\omega C_a]\left(G_{el}(T_e)+j\omega C_e+\frac{P\alpha _I}{T_e(\beta _I+1)}\right)G_{el}(T_e)G_{el}(T_l)(1+j\omega \tau _a)}{[(G+G_{el}(T_l)+j\omega C_l)(1+j\omega \tau _a)+j\omega C_a]\left(G_{el}(T_e)+j\omega C_e\frac{P\alpha _I}{T_e}\right)G_{el}(T_e)G_{el}(T_l)(1+j\omega \tau _a)}.\hfill \end{array}$$
(110)
This reduces to:

$$\begin{array}{c}Z(\omega )=R(\beta _I+1)\frac{(G+G_{el}(T_l)+j\omega C_l)\left(G_{el}(T_e)+j\omega C_e+\frac{P\alpha _I}{T_e(\beta _I+1)}\right)G_{el}(T_e)G_{el}(T_l)}{(G+G_{el}(T_l)+j\omega C_l)\left(G_{el}(T_e)+j\omega C_e\frac{P\alpha _I}{T_e}\right)G_{el}(T_e)G_{el}(T_l)}\end{array}$$
(111)
for hot-electron decoupling only, and to:

$$Z(\omega )=R(\beta _I+1)\frac{1+\frac{P\alpha _I}{GT(\beta _I+1)}+j\omega \tau }{1\frac{P\alpha _I}{GT}+j\omega \tau }$$
(112)
for the ideal model.

We do not know of a rigorous general method for deriving the Johnson noise in a non-ohmic resistor. Nor does there seem to be a single definite scheme for determining the net response of the detector to this fundamental thermal noise, since it is an internal noise generated in the non-ohmic resistor, and it is not clear how it should itself affect the non-ohmicity of the resistor. We are investigating this further, but for the present have assumed that the Johnson noise can be represented as a random voltage source with power spectral density $`4k_bT_eR`$ in series with the non-ohmic resistance, and that the Johnson fluctuations in the source cause the resistance to fluctuate due to the current dependence of the resistor. This results in the same suppression of the Johnson noise due to the current dependence of the resistance as occurs for external signals and noise if the non-ohmic resistance is expressed as $`R(T_e,I)`$. This uncertainty (or dependence on the details of the physics) applies only to the Johnson noise of the sensor. Small-signal responsivities to all external sources of signal and noise are unambiguous, so it is only the detector Johnson noise contribution to the $`NEP`$ that is uncertain.

## VI Results

To verify our results we simulated the performance of an existing microcalorimeter and compared the results with data from the detector. We considered a microcalorimeter used in the development phase of the X-Ray Spectrometer (XRS) for the Astro-E satellite xrs . The detector that we used for the comparison was part of a 6x6 test array of microcalorimeters with silicon implanted thermistors and HgTe absorbers. We chose this detector because the array has been studied in great detail and the characteristics of the pixels are well known.

We first used Eq. 37 and 38 to calculate the expected equilibrium temperature of the detector. We then used Eqs. 89 through 95 to calculated the expected noise spectra. The sum of these can be compared with the measured noise spectrum, as shown in Fig. 15. In the model all the input parameters are fixed to the values measured experimentally. The only value that was not available and that has been adjusted during the calculation of the theoretical noise is the stray capacitance between gate and source of the FET electronics. The value of 5 pF obtained for the stray capacitance is in good agreement with typical values for the FET amplifiers used in the measurement. The agreement between the model and the measurement is very good.

The data set has been acquired at a heat sink temperature of 65 mK. The model predicts an equilibrium temperature of 77 mK and, through Eq. 69, an energy resolution of 8.4 eV, to be compared with the measured values of 78 mK and 8.65 eV. The agreement is well within the accuracy of the input parameters in the model and demonstrates the power of the model in predicting detector performance.

Our analytical model has also been compared with a model that uses matrix notation to numerically solve the linearized differential equations of the microcalorimeter tali . The numerical model was developed independently at the NASA/Goddard Space Flight Center to predict the performance of more complex detectors tali . Using the same parameter values, the agreement between the two is within the numerical error in the implementation of the models maxltd9 .

## VII Conclusions

We have developed an analytical model that predicts the behavior of microcalorimeters and bolometers. The model includes the effect of hot electrons in the detector sensor, a thermal decoupling between absorber and sensor, and the effect of a non-ohmic thermometer. The model analytically predicts the detector responsivity and expected noise under these conditions. The noise sources that are included in the model are the Johnson noise of the sensor, the thermal noise due to the link between detector and heat sink, the thermal noise due to the link between phonons and electrons in the sensor, the thermal noise due to the link between absorber and sensor, the Johnson noise of the load resistor, the $`1/f`$ noise as thermal noise, and the noise of the readout electronics. A comparison between the predictions of our model and data from a detector developed for the XRS instrument shows good agreement.

We also described a different way to analyze the performance of bolometers and microcalorimeters, using block diagram algebra. The formalism that we introduced can be applied to the description of different detector configurations.

## Acknowledgments

We would like to thank Caroline Stahle and Enectali Figueroa-Feliciano for the useful discussion in the development of the model and for supplying the XRS data and the comparison with the numerical model. We also would like to thank the other members of the microcalorimeter groups at the University of Wisconsin and the the NASA/Goddard Space Flight Center for the useful discussion and suggestions. We are grateful to the referee for a careful reading and important suggestions.

This work was supported by NASA grant NAG5-629.


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# Enhanced Radiative Transition in SinGem Nanoclusters

## I Introduction

The optical properties of bulk Si and Ge are rather mediocre because the light emission in the bulk Si and Ge is a phonon-assisted indirect process. Therefore, to improve on the light emission feature in Si-based materials is a challenge for both the technological and the fundamental research.

The luminescence is a result of a significant overlap in electron and hole wave functions as the strength of the luminescence (i.e. the emission rate and quantum efficiency) depends on the extent of this overlap and the transition probability. Possible means to increase this overlap for the Si-based materials may be accomplished through, for example, alloying to change the band structure, impurities to produce the intermediate state through which the electron can recombine with the hole, or zone folding to yield the desired quasi-direct transition iyer1 . However, the most important breakthrough in this issue is the observation of the visible photoluminescence (PL) from porous Si canham ; sagnes ; colcott  and Si quantum dots takagi  which opens new possibility for fabricating visible light emitting device from Si-based materials. Structural analysis of porous Si is quite difficult. But several measurements have confirmed that the principal feature of porous Si consists of extremely fine structures which are small enough to exhibit quantum confinement effects canham ; colcott ; takagi . Various theoretical works have been reported on Si nanowires allan ; sanders ; buda ; hill ; proot  and Si clusters delley ; chelikowsky1 ; chelikowsky2 ; chelikowsky3 ; angel . They clarified that the quantum confinement effects give rise to the change in the electronic structure and the optical properties and are the principle mechanism of the blueshift PL in porous Si and Si quantum dots.

There were experimental reports indicating that Ge quantum dots embedded in SiO2 glassy matrices yoshihiko  or in porous Si feng  show a strong room temperature luminescence. Theoretical studies on the structure and stability of Ge clusters pizzagalli , the polarizabilities of small Ge clusters chelikowsky4 , and the quantum confinement effect on excitons in Ge quantum dots toshihide  have also been reported. Since Ge has smaller electron and hole effective masses and a larger dielectric constant than the corresponding quantities for Si, the effective Bohr radius of the exciton in Ge is larger than that in Si, and the quantum confinement effect appears more pronounced in Ge than in Si feng ; yoshihiko ; toshihide ; yosuke . These results suggest that SinGem nanoclusters could be possible candidates to be used as components for nanoscale functional optical devices. In order to understand the physics of SinGem clusters, we performed an ab initio molecular dynamics simulation for SinGem clusters of an intermediate size, and systematically studied their electronic and optical properties. There is no doubt that the mismatch effect dominating the electronic and optical properties in Si1-xGex alloys may introduce interesting optical features in SinGem clusters. But one has to keep in mind that the surface distortion associated with the stabilizing of the SinGem clusters will also play an important role. Therefore the competition between the lattice mismatch and the surface distortion is the basic issue in our investigation. For this purpose, we studied SinGem clusters of an intermediate size with/without the hydrogen passivation. By comparing our results between the two sets of SinGem clusters, we found that the surface distortion plays an important role in the intermediate size of SinGem clusters but the mismatch effect dominates when SinGem clusters of the intermediate size are passivated by hydrogen atoms to eliminate the dangling bonds so as to lessen the effect of the surface distortion. We also found that the latter shows an enhancement of radiative transition and a blueshift in PL.

It should be noted that our simulations of the SinGem clusters without hydrogen passivation will lead only to one of the more stable configurations among a large number of structural isomers. Hence its resulting structural and electronic properties may not exactly represent the corresponding properties of the true ground state configuration of the SinGem clusters. However this caveat does not affect the main conclusions of our study, including the role played by the lattice mismatch and the surface relaxation in SinGem clusters with/without hydrogen passivation, and the enhanced radiative transition in SinGem clusters.

## II Method

We considered 71-atom SinGem clusters, with $`m`$ taking on the values 0, 18, 35, 53, and 71, respectively. The initial configurations for the five clusters were generated randomly on a regular tetrahedral network. They were then relaxed by the ab initio molecular dynamics scheme developed by Sankey and co-workers (the Fireball scheme) sankey . This scheme is based on the density functional theory (DFT) in the local density approximation (LDA), where a local basis set is used to construct the Kohn-Sham orbitals. The basis functions are slightly excited pseudo-atomic orbitals (PAO). The Kohn-Sham orbitals are calculated self-consistently using the Hamann-Schlüter-Chiang pseudo-potential hamann  and the Ceperley-Alder form of the exchange-correlation potential as parameterized by Perdew and Zunger perdew . We have tested this method in the study of the strain relaxation of Si1-xGex alloys and the results are in good agreement with the experimental observations yu2 .

In our simulation, $`sp^3`$-type PAOs were used with confinement radii of 5.0 $`a_\mathrm{B}`$, 5.2 $`a_\mathrm{B}`$, and 3.6 $`a_\mathrm{B}`$ for Si, Ge, and H atoms, respectively. A cubic cell with a lattice constant 50 Å was chosen as the unit cell. This cell size is sufficiently large to ensure that spurious interactions between clusters will vanish. To obtain the stable configuration of a SinGem or a SinGemH84 cluster, molecular dynamics simulations were performed on the clusters, starting from the initial random configuration, at a temperature of 103 K for about 20 ps until the network was equilibrated. The network was then slowly cooled to 300 K for 5 ps, and the dynamical quenching was finally performed to fully relax the system to zero K. Charge transfer was calculated self-consistently in the simulations, which is important in modeling clusters.

After performing the molecular dynamical simulations, we obtained stable configurations, five each for SinGem and SinGemH84 clusters, with the ratio $`m/(n+m)`$ = 0.0, 0.25, 0.51, 0.75, and 1.0, respectively. As an example, Fig. 1 (a) shows the stabilized configuration of the Si36Ge35 cluster. Apparently, there is strong surface distortion in this case and the stabilized structure is a compact network in a more oblate structure. This kind of structure has also been found to be more stable for the intermediate-size of Si clusters from other theoretical studies ho . It is found that the surface distortion leads to local bonding configurations with more than four bonds, in particular in the vicinity of the surface. Further structural analysis shows that the average bond lengths of Si-Si (bSiSi), Si-Ge (bSiGe), and Ge-Ge (bGeGe) of the SinGem clusters are expanded relative to the bulk, as shown in Fig. 2 (a). But they still maintain the relationship of $`b_{\mathrm{SiSi}}<b_{\mathrm{SiGe}}<b_{\mathrm{GeGe}}`$ and are almost independent of the ratio of $`m/(n+m)`$. In addition, as shown in Fig. 2 (b), the average angles $`\theta _{\alpha \beta \gamma }`$, which shows the angle between $`\beta \alpha `$ and $`\beta \gamma `$ atoms, are less than the tetrahedral angle, except $`\theta _{\mathrm{SiSiSi}}`$ in Si18Ge53 cluster. The large fluctuation of the average angles $`\theta _{\alpha \beta \gamma }`$ as a function of the ratio of $`m/(n+m)`$ indicates that the clusters have lost their initial tetrahedral symmetry. This means that the surface distortion strongly dominates in the intermediate size SinGem clusters, whatever the ratio of Si/Ge.

When the initial configurations were passivated with 84 H atoms to terminate the dangling bonds on the surface atoms, all the relaxed SinGemH84 clusters still maintain a tetrahedral symmetry in the interior, with only a minor distortion on the surface. Such features can be seen, for example, from the relaxed structure of Si36Ge35H84 shown in Fig. 1 (b). The average bond lengths bSiSi, bSiGe, and bGeGe of the cluster (see Fig. 2 (c)) and the average angles $`\theta _{\alpha \beta \gamma }`$ (see Fig. 2 (d)) are quite close to the corresponding features in Si1-xGex alloys (comparing Figs. 2 (c) and (d) to Figs. 3 and 7 in ref. yu2 ). This is an indication that the surface distortion in hydrogen-passivated clusters is weak even for SinGemHl clusters of an intermediate size. On the other hand, the mismatch effect becomes the dominating factor in hydrogenated SinGem clusters, similar to the situation exhibited in Si1-xGex alloys yu2 .

## III Electronic Structure

The LDA calculation is known to underestimate the energy gap in the single-particle energy spectrum of semiconductor clusters. Corrections to the underestimated energy gap can be calculated using the GW approach chelikowsky3 ; gw ; yu1 . However, GW calculations are expensive, even for clusters of an intermediate size considered in this work (i.e., SinGemH84 clusters with $`n+m=71`$). Our main interest in this study is to provide an understanding of the trend of change in the electronic structure and optical properties of SinGem clusters of a given size as the concentration of the Ge component varies. The LDA approach is expected to be sufficiently accurate to provide a qualitative description of this trend of change. Therefore, we have calculated the electronic density of states (EDOS) of the relaxed SinGem clusters, using the same DFT/LDA scheme as that in the structural determination.

The EDOSs of SinGem and SinGemH84 clusters at the five ratios of $`m/(n+m)`$ described previously are shown in Fig. 3 . From the left panel of Fig. 3, many defect states associated with the surface distortion were seen in the HOMO-LUMO energy gap region of SinGem clusters. These defect states were cleared up when the surface was passivated by H atoms (see the right panel of Fig. 3) because H atoms terminate the dangling bonds of the surface atoms, resulting in the clusters keeping the basic tetrahedral symmetry. Even though the energy spectrum of SinGem and that of SinGemH84 clusters are quite different, the general feature of the energy spectrum in both cases was found to be rather insensitive to the ratio of $`m/(n+m)`$.

Fig. 4 (a) and (b) illustrate the HOMO-LUMO energy gap of SinGem and SinGemH84 clusters as a function of the ratio of $`m/(n+m)`$, respectively. Because of the existence of the defect states in the energy gap region, the HOMO-LUMO gap of SinGem clusters is small (only 0.4-0.5 eV) and does not show any dependence on the ratio of Si to Ge. But the HOMO-LUMO gap of the hydrogenated SinGem clusters is opened up to several eV (3.5 - 4.0 eV) and shows a linear dependence on the ratio of Si to Ge which reflects the mismatch effect similar to that for the corresponding alloys yu2 . Specifically, experimental observation rubin  and theoretical calculations shen ; robert  indicate that the lattice mismatch associated with alloying in Si1-xGex alloys induces a change of the conduction band, in particular, the lowest energy in the conduction band (LUMO) changes from the $`𝚫`$ point near X point for Si-rich alloys to the L point for Ge-rich alloys robert , leading to a nearly linear decrease of the indirect band gap. In the case of SinGem clusters passivated by hydrogen, the dominating factor is again the lattice mismatch. This similar effect is observed from the HOMO-LUMO gap as shown in Fig. 4b. The existence of such large energy gap for SinGem clusters of this size (with $`n+m=71`$) can be attributed to the effect of quantum confinement and is consistent with the scenario of a blueshift in PL.

## IV Optical Properties

It is well known that an accurate calculation of the band gap is important for the determination of the optical polarizability of semiconductors and insulators. Many efforts have been focused on the correction to the ”too-small” band gap obtained by DFT/LDA calculations for the purpose of accurately predicting the optical response of these systems. Another key factor for determining the optical properties of these systems is a proper description of interacting electron-hole pairs (excitons). While calculations using the Green’s function based on the GW approach have led to quite accurate prediction of the energy of low-lying excitations and the oscillator strength for small clusters rohlfing , the application of this method to clusters of intermediate sizes is still computationally too expensive. Most recently, a method based on the linear-response theory within the frame work of the time-dependent (TD) DFT/LDA had been applied to calculate the optical spectra of clusters chelikowsky2  with results in general agreement with experimental results as well as more complicated theoretical methods (e.g., GW approach). However, at present, the application of the method is still limited to clusters of radius less than 1 $`nm`$.

The study of the dielectric function via the optical transition matrix elements allows us to obtain information directly on absorption and photoluminescence spectra. It can also allow us to obtain information indirectly on the relevant radiative PL processes. The imaginary part of the dielectric function can be calculated by rohlfing

$`\mathrm{Im}ϵ(\omega )={\displaystyle \frac{16\pi e^2}{\omega ^2}}{\displaystyle \underset{S}{}}|\widehat{𝐞}<0|𝐯|S>|^2\delta (\omega \mathrm{\Omega }_S)`$ (1)
where $`\widehat{𝐞}`$ is the polarization vector of the light, $`𝐯=i/\mathrm{}[H,𝐫]`$, $`|0>`$ refers to the ground state, $`|S>`$ the excited state, and $`\mathrm{\Omega }_S`$ the excitation angular frequency. The excited state can be expanded in electron-hole pair configuration such that

$`|S>={\displaystyle \underset{v}{\overset{\mathrm{hole}}{}}}{\displaystyle \underset{c}{\overset{\mathrm{elec}}{}}}A_{vc}^S|vc>`$ (2)
The coupling coefficient $`A_{vc}^S`$ can be calculated within the framework of the two-particle Green’s function by solving the corresponding Bethe-Salpeter equation. A reasonable approximation leads to the determination of $`A_{vc}^S`$ as the positive solutions to the eigenvalue equation rohlfing .

$`(E_cE_v)A_{vc}^S+{\displaystyle \underset{v^{},c^{}}{}}K_{vc,v^{}c^{}}^{AA}(\mathrm{\Omega }_S)A_{v^{}c^{}}^S=\mathrm{\Omega }_SA_{vc}^S`$ (3)
where $`E_c`$ is the single-electron energy in the conduction band, $`E_v`$ the single-electron energy in the valence band, and $`K_{vc,v^{}c^{}}^{AA}`$ the electron-hole interaction kernel. The most computationally intensive part in the calculation is the evaluation of the electron-hole interaction kernel $`K_{vc,v^{}c^{}}^{AA}`$. This bottleneck is one of the main culprits that limits the application of the GW approach to only very small clusters and that of the TDLAD to clusters with the radius less than 1 $`nm`$.

Using Eq. (2), the optical transition matrix elements can be written as

$`<0|𝐯|S>={\displaystyle \underset{v}{\overset{\mathrm{hole}}{}}}{\displaystyle \underset{c}{\overset{\mathrm{elec}.}{}}}A_{vc}^S<v|𝐯|c>`$ (4)
The substitution of Eq. (4) into Eq. (1) shows that the imaginary part of the dielectric function depends on the transition matrix elements of electron-hole pair configuration $`<v|𝐯|c>`$ as well as the coupling coefficient $`A_{vc}^S`$. For clusters SinGem of a given size ($`n+m`$=constant), the changing composition is expected to affect more on the transition matrix elements $`<v|𝐯|c>`$ than on the coupling coefficient $`A_{vc}^S`$ because of the insensitivity of the EDOSs to the change in configuration (see Eq. (3) and Fig. 3). Since the main interest of this work is to understand the effect on the optical properties of SinGem clusters of a given intermediate size ($`n+m`$=constant) by incorporating Ge atoms into the cluster, we therefore focus our attention on the effect on $`<v|𝐯|c>`$ due to the change in the composition in SinGem clusters, particularly on how the change in $`<v|𝐯|c>`$ affects the radiative transition probability of the clusters as its composition varies.

To set up a benchmark for the analysis of the trend of the the optical features of SinGem clusters of a given size but varying compositions within the framework considered in this work, we have calculated the imaginary part of the dielectric function without the electron-hole interaction. In this situation, Eq. (1) reduce to

$`\mathrm{Im}ϵ(\omega )={\displaystyle \frac{16\pi ^2e^2}{V}}{\displaystyle \underset{v}{}}{\displaystyle \underset{c}{}}|<v|𝐫\widehat{𝐞}|c>|^2\delta (E_cE_v\mathrm{}\omega )`$ (5)
Here the sums are over all the eigenstates $`|v>`$ and $`|c>`$. $`𝐫`$ is the position operator, and V the volume of the cluster. Specifically, we calculated the average Im$`\overline{ϵ(\omega )}`$ $`\left(=\frac{16\pi ^2e^2}{V}_v_c\frac{1}{3}(|<v|x|c>|^2+|<v|y|c>|^2+|<v|z|c>|^2)\delta (E_cE_v\mathrm{}\omega )\right)`$ since the shapes of the relaxed SinGem clusters are compact and suggesting a more-or-less isotropic behavior.

Fig. 5 presents the calculated Im$`\overline{ϵ(\omega )}`$ at various ratios of Si to Ge in the cases with and without H-passivation. It is found that the optical gaps, defined by the onset energy of the spectra edge in SinGem clusters, are in the range of 0.4-0.5 eV and are almost independent of the ratio of Si to Ge. The optical spectral peaks are smooth and broad. The spectra display low-energy transitions and show a tail near the optical edge. The tail corresponds to the defect states due to the surface distortion as shown in EDOS of SinGem clusters (Fig. 3). Therefore, such optical properties are not suitable for the application as optical devices. The optical gaps of H-terminated SinGem clusters, however, are in the range of 3.3-4.1 eV and have a linear dependence on the ratio of Si to Ge. Unlike optical spectra of SinGem clusters, the spectral peaks of hydrogenated SinGem clusters are sharp with no tail at the edge of the optical spectra. Such peaks near the edge reflect the high structural symmetry (the tetrahedral symmetry in the present study) of the SinGemH84 clusters. The large optical gaps in SinGemH84 clusters indicate the possibility of optical applications.

Since the luminescence is a result of significant overlap in electron and hole wave functions, and the strength of the luminescence depends on the extent of this overlap and the transition probability, we investigated the radiative transition probabilities of SinGem and SinGemH84 clusters. The state-to-state spontaneous transition probability ($`W_{ij}`$) (the inverse of the radiative lifetime $`\tau _{ij}`$) of the first-order radiative process between states $`|i>`$ and $`|j>`$ is defined from the Fermi golden rule and is given by hirao

$`W_{ij}={\displaystyle \frac{1}{\tau _{ij}}}={\displaystyle \frac{4e^2\omega _{ij}^3n}{3hc^3}}|<i|𝐫\widehat{𝐞}|j>|^2`$ (6)
where $`e`$ and $`m`$ are the electron charge and mass, respectively. $`c`$ the speed of light, $`\omega _{ij}`$ the energy difference (divided by $`h`$) between states $`|i>`$ and $`|j>`$, and $`n`$ the refractive index of SinGem clusters. From ellipsometry pickering  and optical-absorption sagnes  experiments for porous Si, it seems that the refractive index decreases with increasing porosity. Since there is no measurement of the refractive index for SinGem clusters, we choose $`n`$ to be 1 in the present calculation.

It is apparently from the formula of $`W_{ij}`$ that the energy difference $`\omega _{ij}^3`$ as well as the dipole matrix elements $`<i|𝐫|j>`$ dominate the spontaneous transition probability. Table I lists the HOMO-LUMO spontaneous emission probabilities $`W_{HL}`$ $`\left(=\frac{4e^2\omega _{HL}^3n}{3hc^3}\frac{1}{3}(|<H|x|L>|^2+|<H|y|L>|^2+|<H|z|L>|^2)\right)`$ of SinGem and SinGemH84 clusters. It can be seen that $`W_{HL}`$’s for SinGem clusters are very small ($`10^5`$ in $`ns^1`$). The corresponding radiative lifetime $`\tau _{HL}`$ are quite large, $`i.e.`$ 608 $`\mu s`$ for Si71, 49 $`\mu s`$ for Si53Ge18, 71 $`\mu s`$ for Si36Ge35, 25 $`\mu s`$ for Si18Ge53, and 121 $`\mu s`$ for Ge71, respectively. But the HOMO-LUMO spontaneous transition probabilities $`W_{HL}`$ of hydrogenated SinGem clusters are about two to three orders of magnitude larger than the corresponding ones of SinGem clusters. Their corresponding radiative lifetime $`\tau _{HL}`$ are therefore shortened by about two to three orders, i.e., 8.1 $`\mu s`$ for Si71H84, 0.12 $`\mu s`$ for Si53Ge18H84, 0.059 $`\mu s`$ for Si36Ge35H84, 0.07 $`\mu s`$ for Si18Ge53H84, and 0.098 $`\mu s`$ for Ge71H84, respectively. The large differences in $`W_{HL}`$ and $`\tau _{HL}`$ between SinGem and SinGemH84 clusters are mainly due to the energy differences of $`\omega _{HL}^3`$ between HOMO-LUMO states in SinGem and SinGemH84 clusters. As seen in Fig. 3, the HOMO-LUMO energy differences $`\omega _{HL}`$ of SinGemH84 clusters are about 10 times larger than those of SinGem clusters.

It is noted that the radiative lifetime $`\tau _{HL}`$ calculated for Si71H84 cluster (8.1 $`\mu s`$) is comparable to that of Si66H64 cluster of a similar size (6 $`\mu s`$) obtained by Hirao et al. hirao . The spontaneous transition probabilities $`W_{HL}`$ of Si71H84 cluster (0.012 $`\times 10^4ms^1`$) is also consistent with the recombination rate of an excited electron-hole pair in Si crystallites (about $`10^4ms^1`$) for the photon energy of 4.0 eV at 5 K calculated by Delerue et al. allan ; proot . The spontaneous transition probabilities $`W_{HL}`$ is found in our calculation to be higher in pure Ge71H84 cluster ($`1.01\times 10^2ns^1`$) than in pure Si71H84 cluster ($`0.012\times 10^2ns^1`$). This result is qualitatively consistent with the results of the radiative decay rate of excitons in Ge quantum dots (about $`0.2\times 10^2ns^1`$) and in Si quantum dots (about $`0.05\times 10^2ns^1`$) with the dot radius of 10 Å obtained by Takagahara et al. toshihide .

Our analysis of the radiative transition in SinGem clusters indicates that the HOMO-LUMO spontaneous emission probability $`W_{HL}`$ (radiative life time $`\tau _{HL}`$) of SinGem and SinGemH84 clusters is very sensitive to the Ge content ($`m/(n+m)`$) in the cluster. Table I shows a sudden and substantial increase in $`W_{HL}`$ once Ge atoms are incorporated into the Si clusters. In particular for hydrogen-passivated SinGemH84 clusters, the incorporation of Ge atoms into the Si cluster can bring about a dramatic increase in $`W_{HL}`$ of up to two orders of magnitude as compared to the pure hydrogen-passivated Si cluster. An increase in $`W_{HL}`$ of this magnitude for SinGemH84 with $`n+m=71`$ suggests that the incorporation of Ge atoms into hydrogen-passivated Si clusters may pave the way to dramatically enhance the optical properties of pure Si clusters.

To shed light on the underlying physics of this dramatic change in the HOMO-LUMO spontaneous emission probability $`W_{HL}`$, we carried out a detailed analysis of factors that might affect $`W_{HL}`$. From Eq. (6), it can be seen that $`W_{HL}`$ is controlled by the interplay between the HOMO-LUMO gap $`\omega _{HL}`$ and the dipole matrix-element $`<H|𝐫|L>`$. As shown in Fig. 4, $`\omega _{HL}`$ for SinGem clusters of a given size does not exhibit any sensitive dependence on the Ge content. For SinGemH84 clusters, $`\omega _{HL}`$ decreases with increasing Ge content ($`m/(n+m)`$) and shows a linear dependence on the Ge content. However, the range of variation for $`\omega _{HL}`$ is only by a factor of $`1.22`$. On the other hand, the dependence of the dipole matrix element on $`m/(n+m)`$ shows a more complicated pattern (see Table II). For example, $`\overline{|<H|𝐫|L>|^2}=\frac{1}{3}(|<H|x|L>|^2+|<H|y|L>|^2+|<H|z|L>|^2)`$ for SinGemH84 clusters shows a dramatic increase of two orders of magnitude once Ge atoms are incorporated into the Si cluster. It peaks at the equal composition of Si and Ge atoms, and then reduces to a smaller but same order of magnitude for the pure Ge cluster. Since the range of variation for $`\overline{|<H|𝐫|L>|^2}`$ (over two orders of magnitude) far surpasses that for $`\omega _{HL}^3`$ (less than one order of magnitude), it must be the behavior of $`\overline{|<H|𝐫|L>|^2}`$ that determines the pattern of behavior for $`W_{HL}`$. As shown in Table I, $`W_{HL}`$ for SinGemH84 clusters indeed exhibits a similar pattern as that of $`\overline{|<H|𝐫|L>|^2}`$, namely, a drastic, almost two orders of magnitude, increase for small Ge content, peaking at an equal composition of Si and Ge atoms, reducing to a somewhat smaller value for the pure hydrogen-passivated Ge cluster.

To shed light on the mechanism responsible for the dramatic increase in $`\overline{|<H|𝐫|L>|^2}/W_{HL}`$ once Ge atoms are incorporated into the hydrogen-passivated Si clusters, we express the dipole matrix element in terms of the pseudo-atomic orbitals within the Fireball scheme sankey , namely,

$`<H|𝐫|L>={\displaystyle \underset{i\alpha ,j\beta }{}}(c_{i\alpha }^H)^{}c_{j\beta }^L<i\alpha |𝐫|j\beta >`$ (7)
where $`c_{i\alpha }^\lambda `$ denotes the coefficient of expansion of the wave function $`\lambda `$ in the pseudo-atomic orbital $`\alpha `$ at the site $`i`$. The matrix element $`<i\alpha |𝐫|j\beta >`$ depends only on the structural configuration of the cluster. Specifically

$`<i\alpha |𝐫|j\beta >`$ $`=`$ $`{\displaystyle \varphi _\alpha ^{}(𝐫𝐑_i)𝐫\varphi _\beta (𝐫𝐑_j)𝑑𝐫}`$ (8)
$`=`$ $`{\displaystyle \varphi _\alpha ^{}(𝐫^{})𝐫^{}\varphi _\beta (𝐫^{}𝐑_{ij})𝑑𝐫^{}}+𝐑_i{\displaystyle \varphi _\alpha ^{}(𝐫^{})\varphi _\beta (𝐫^{}𝐑_{ij})𝑑𝐫^{}}`$
where $`\varphi _\alpha (𝐫𝐑_i)`$ is the pseudo-atomic orbital $`\alpha `$ centered at atomic site $`i`$, $`𝐑_i`$ is the position vector of atomic site $`i`$, $`𝐑_{ij}=𝐑_j𝐑_i`$, and $`𝐫^{}=𝐫𝐑_i`$, respectively.

Since there is no substantial structural change for hydrogen-passivated SinGemHl clusters of a given size ($`n+m`$=constant), Eqs. (7) and (8) then indicate that the coefficients of expansion of the HOMO and LUMO states play the most significant role in determining $`<H|𝐫|L>`$. In Fig. 6, we plot the absolute value of the coefficient $`c_{i\alpha }^\lambda `$ for the pseudo-atomic orbital $`\varphi _\alpha (𝐫𝐑_i)`$ vs atomic site $`i`$ for the HOMO and LUMO states of hydrogen-passivated SinGemH84 ($`n+m=71`$) clusters with various Ge content. When the patterns of behavior for the hydrogen-passivated pure Si cluster (Si71Ge0H84) are compared with those of the hydrogen-passivated pure Ge cluster (Si0Ge71H84), it can be seen that the HOMO state for the two clusters shows similar distribution. However, there is a striking difference between the patterns exhibited by the LUMO states of the two clusters. In the case of the pure Si cluster, the expansion coefficients of the $`p_x`$-orbital give the major contribution to the LUMO states. On the other hand, two outstanding features differentiate the pattern of the LUMO state of the pure Ge cluster from that of the pure Si cluster: (1) The expansion coefficients of the $`s`$-orbital give the major contribution to the LUMO state. (2) The magnitude of the coefficients of the $`s`$-orbital is greater than those of the $`p_x`$-orbital for the pure Si cluster by a factor of 2 to 3. An examination of other figures in Fig. 6 shows that the LUMO state possesses the same two features as long as the cluster has a Ge content and these features appear mostly at the Ge sites. The overlap between a $`s`$-orbital and neighboring orbitals is far less restrictive as compared to that between a $`p_\alpha `$ orbital with its neighboring orbitals. This fact, together with the more pronounced strength of the coefficients for the $`s`$-orbital in the LUMO state of Ge-containing clusters, leads to a stronger overlap between the LUMO and HOMO states of Ge-containing clusters, thus explaining the correlation between the appearance of these two features and the sudden and dramatic increase in the value of $`\overline{|<H|𝐫|L>|^2}`$ once Ge atoms are incorporated into the hydrogen-passivated Si clusters. This correlation also indicates that these two features are mainly responsible for the sudden and dramatic increase in $`W_{HL}`$ once the hydrogen-passivated Si cluster possesses a Ge content.

Finally, it should be noted that the properties of the HOMO state are closely related to the effective mass of heavy holes while those of the LUMO state to the average effective mass of electrons. The mass of the heavy hole for bulk Si is reasonably close to that for bulk Ge. On the other hand, the average effective mass of electrons for bulk Ge is a factor of 2 smaller than that for bulk Si. It is therefore tempting to speculate that the behavior patterns of HOMO and LUMO states are related to the sameness of the mass of heavy hole and the difference in the effective mass of electron for Si and Ge, respectively. One may also add that the fact that the effective mass of Ge is two times smaller than that of Si could be the contributing factor for the dominant contribution of the $`s`$-orbital in the LUMO state for clusters with a Ge content.

## V Conclusion

The findings of our systematic study of the structural, electronic, and optical properties of SinGem cluster with/without hydrogen passivation include: (1) There is only a weak surface distortion in hydrogen-passivated clusters SinGemHl of intermediate sizes. The mismatch effect is then the dominating factor in determining properties of those clusters. (2) The HOMO-LUMO gap for SinGemHl clusters of intermediate sizes opens up to several eVs, consistent with a blueshift in PL. It shows a linear dependence on the ratio $`n/(n+m)`$ ($`n+m=`$ constant) similar to the pattern exhibited by Si1-xGex alloys yu2 . (3) The HOMO-LUMO spontaneous emission probability $`W_{HL}`$ of SinGemHl clusters is very sensitive to the Ge content in the cluster. Once Ge atoms are incorporated into the cluster, it can bring about a two-order of magnitude increase in $`W_{HL}`$. Our analysis attributes this dramatic increase to the strong overlap between HOMO and LUMO states around Ge atoms. Our findings therefore suggest that hydrogen-passivated SinGem clusters may be a viable candidate as components in optical devices.

###### Acknowledgements.

This work is supported by NSF (DMR-9802274 and DMR-011284) and DOE (DE-FG02-00ER4582).