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# Excitons in T-shaped quantum wires

## I Introduction

Optical properties of electrons and holes confined to few dimensions are of interest for optical and electronic devices. As the dimensionality of the structure is reduced, the density of states tends to bunch together leading to a singularity in the 1D case. This effect can be very useful for low-threshold laser applications. At the same time the excitonic interaction in 1D is enhanced with respect to that in 3D and 2D structures. Quantum confinement leads to an increase in the exciton binding energy, $`E_b`$, and the oscillator strength for radiative recombination. Both effects provide possibilities for much better performance of optical devices such as semiconductor lasers.

The binding energy of a ground-state exciton in an ideal 2D quantum well is four times that in the 3D bulk semiconductor. For the ideal 1D quantum wire $`E_b`$ diverges. This suggests that $`E_b`$ for quasi-1D wires can be greatly increased with respect to the 2D limit for very thin wires with high potential barriers. 3D and 2D excitons dissociate at room temperature to form an electron-hole plasma. To make them useful for real device applications, their binding energy needs to be increased and this might be achieved by using 1D quantum confinement.

Technologically it is very difficult to manufacture good quality 1D quantum wires with confinement in both spatial directions. They can be obtained from a 2D quantum well, fabricated by thin-film growth, by lateral structuring using lithographic methods. The accuracy of this method is, however, limited to some ten nanometers and thus the electronic properties of samples constructed in this way typically have a strong inhomogeneous broadening. Fortunately it appears possible to achieve quasi-1D particles even without a rigorous confinement in any of the spatial directions. This has been realised in so called V and T-shaped quantum wires. V-shaped quantum wires are obtained by self-organised growth in pre-patterned materials such as chemically etched V-shaped grooves in GaAs substrates. The T-shaped quantum wire, first proposed by Chang et al. , forms at the intersection of two quantum wells and is obtained by the cleaved edge over-growth (CEO) method, a molecular-beam epitaxy (MBE) technique. The accuracy of this method is extremely high and allows fabrication of very thin (less than the Bohr radius of an exciton) wires with small thickness fluctuations. These structures are currently the subject of intensive research and have been realised by several groups -.

Experimentalists try to optimise the geometry and the materials in order to increase the binding energy of the excitons, $`E_b`$, and the confinement energy, $`E_{con}`$ for possible room temperature applications. Up until now, the most popular material studied experimentally has been GaAs/AlxGa1-xAs. Increasing the Al molar fraction, $`x`$, should lead to bigger $`E_b`$ and $`E_{con}`$ but, unfortunately, for larger $`x`$ the interfaces get rougher which degrades the transport properties. Thus optimised geometries for lower values of $`x`$ become more relevant.

The confinement energy, $`E_{con}`$, is the energy difference between the lowest excitonic state in the wire and the lowest excitonic state in the 2D quantum well. It can be directly measured as the difference between the photoluminescence peaks obtained in a quantum wire (QWR) and a quantum well (QW). It is, however, not possible to measure the exciton binding energy directly. Its value has to be obtained from a combination of experimental data and one-particle calculations of electron and hole energies in a wire. There has been a disagreement between the purely theoretical values  and those obtained from a combination of experimental data and theoretical calculations. The confinement energies, however, tend to agree between experiment and purely theoretical calculations, suggesting that experiment, using combined methods where errors tend to accumulate, usually overestimates the binding energy.

For the 5-nm scale symmetric GaAs/AlAs, Someya et al.  reported the largest confinement energy for excitons in symmetric wires (Figure 1), $`E_{con}`$=38 meV and $`E_b`$=27$`\pm `$3 meV. The largest confinement energy of any structure was reported by Gislason et al.  for their optimised wires. Using asymmetric wells with different widths and Al content as in Figure 2, they obtained an exciton confinement energy of 54 meV. Recently there has also been the first experimental realisation of T-shaped wires using InyGa1-yAs/Al0.3Ga0.7As . The highest confinement energy reported for this structure is 34 meV, which is very close to the GaAs/AlAs result, and the quality of the structure can be much higher than for the GaAs/AlAs case.

Laser emission from the lowest exciton state in atomically smooth semiconductor quantum wires was first observed by Wegscheider et al.  in symmetric, T-shaped quantum wires made on the intersection of two 70 Å GaAs quantum wells surrounded by AlGaAs with the Al fraction $`x=0.35`$. Recently the same group obtained excitonic lasing in a 60 Å/140 Å asymmetric quantum wire with a 7% Al filled Stem well (see Figure 2 ). They reported an interesting observation of two-mode lasing in this structure. Under strong excitation they achieved simultaneous lasing from two levels in the quantum wire. There is a switching between those two lasing modes as the temperature or pumping rate is changed. A simple rate equation model  gives very good agreement with experimental data, which suggests that we have lasing from two different states in the quantum wire.

All calculations published to date which include the Coulomb interaction between the electron and hole have only examined the ground state exciton. They have used either variational methods  or other approximations  and were performed only for symmetric wires and for very limited cases realised experimentally in the early days of T-shaped wire manufacturing. With the growing experimental realisation of these structures as well as the interesting report of lasing phenomena there is a need for accurate two-body calculations, treating on an equal footing the single-particle potential and the Coulomb interaction, of both the ground and excited states in the structure.

Excited states seem to be very important for the operation of excitonic lasers . Calculations of energies, oscillator strengths for radiative recombination (i.e, how the various states couple to photons) as well as the full wave functions for the whole spectra of interest would be very beneficial for understanding the origins of certain transitions and effects. This could help in the design of lasers with better properties and higher maximum temperatures for excitonic lasing. The goal is to design excitonic lasers which can operate at room temperature. Also, performing highly accurate calculations of the ground state exciton in QWR and the corresponding QW enables $`E_b`$ and $`E_{con}`$ to be obtained for different geometries (both symmetric and asymmetric) for a wide range of well widths and Al content, $`x`$. Such data are of great importance for the optimisation of the structures.

Our method is based on an exact numerical solution of the Schrödinger equation in a certain basis within the effective mass approximation. The method is not restricted to a given number of excited states and we can calculate as many of them as required. For some structures we have calculated up to 100 excited states. We perform calculations for a very wide range of T-shaped wires. In section II of the paper the numerical method is discussed in detail while in section III we present the results. There we first study the spectra and wave functions and present a discussion of the nature of the various excited states. Finally we discuss $`E_{con}`$, $`E_b`$ and the difference between the ground-state exciton energy and the first excited-state energy, $`E_{21}`$, as a function of well width $`Dx`$ and Al molar fraction $`x`$ for the symmetric and asymmetric quantum wires.

## II The model

We use the effective mass approximation with an anisotropic hole mass to describe an electron in a conduction band and a hole in a valence band in the semiconductor structures under consideration. The effective mass of the hole depends on the crystallographic direction in the plane of the T-shaped structure. The electron and hole are in the external potential of the quantum wire formed at the T-shaped intersection of the GaAs/AlxGa1-xAs quantum wells. The so called Arm quantum well is grown in the 110 crystal direction and intersects with a Stem quantum well grown in the 001 direction (see Figures 1 and 2). In our model the crystal directions 110, 001, and 110 correspond to $`x`$, $`y`$, and $`z`$ respectively. We consider symmetric quantum wires where the Arm and Stem well are both of the same width, i.e, $`Dx=Dy`$, and are made of GaAs. We also consider asymmetric wires where the Stem well is significantly wider but filled with AlxGa1-xAs with a low Al content to compensate for the reduction in confinement energy. Our method is applicable to any structure regardless of its shape and materials provided the external potential is independent of $`z`$

The value of the band-gap is different for the different materials used in the well construction. This gives rise to the potential barriers at the interfaces between the GaAs, AlxGa1-xAs and InGaAs which take different values for electrons and holes. In our model the electron and hole are placed in external potentials $`V_e(x,y)`$ and $`V_h(x,y)`$, respectively, and interact via the Coulomb interaction. We choose the potential in GaAs to be zero and calculate all potentials in other materials with respect to this level. The external potential is independent of $`z`$ in all cases. Sample geometries considered in this work are shown in Figs. 1 and 2. Using the above model, after the separation of the centre of mass and relative motion in the $`z`$ direction, the system is described by the following Hamiltonian:

$`H={\displaystyle \frac{\mathrm{}^2}{2m_e}}_{x_e,y_e}^2{\displaystyle \frac{\mathrm{}^2}{2m_{hx}}}_{x_h}^2{\displaystyle \frac{\mathrm{}^2}{2m_{hy}}}_{y_h}^2{\displaystyle \frac{\mathrm{}^2}{2\mu _z}}_z^2+`$ (1)
$`V_e(x_e,y_e)+V_h(x_h,y_h){\displaystyle \frac{e^2}{\sqrt{(x_ex_h)^2+(y_ey_h)^2+z^2}}},`$ (2)
where $`z=z_ez_h`$ and $`\frac{1}{\mu _z}=\frac{1}{m_e}+\frac{1}{m_{hz}}`$. The wave function associated with the centre of mass motion in the $`z`$ direction is a plane wave and this coordinate can be omitted from the problem.

### A Numerical method for calculating quantum wire exciton states

We calculate the ground and excited states in the structures of interest by a direct diagonalisation method. Due to the complexity of the external potential with its limited symmetry and sharp edges, none of the standard basis sets seem appropriate. We use the following basis set:

$`\psi (x_e,y_e,x_h,y_h,z_ez_h)=`$ (4)
$`{\displaystyle \underset{i,j,k}{}}c_{i,j,k}sin(z{\displaystyle \frac{k\pi }{L_z}}{\displaystyle \frac{k\pi }{2}})\chi _i^e(x_e,y_e)\chi _j^h(x_h,y_h),`$
where $`\chi _i^e(x_e,y_e)`$/$`\chi _j^h(x_h,y_h)`$ are electron/hole single-particle wave functions for a T-shaped potential without the electron-hole Coulomb interaction. In the $`z`$ direction we introduce hard wall boundary conditions and use a standing-wave basis set.

Our basis set does not obey the so called cusp condition  which is satisfied whenever two particles come together. The divergence in the potential energy when the electron and hole come together must be exactly cancelled by an opposite divergence in the kinetic energy. The exact wave function must therefore have a cusp when the electron and hole are coincident. Using a basis in which every basis function obeys the cusp condition would reduce the size of the basis set required. For an isotropic hole mass it would be very easy to satisfy the cusp condition by multiplying the basis functions by the factor $`e^{\mathrm{\Lambda }\sqrt{(x_ex_h)^2+(y_ey_h)^2+z^2}}`$ which is just the hydrogenic wave function. Unfortunately there is no analytical solution when we introduce the anisotropic hole mass. Thus we choose not to satisfy the cusp condition and therefore have to use a larger basis set.

The diagonalisation is performed using a NAG library routine. Convergence is usually achieved with a basis set containing 20 of each of the single-particle wave functions and 20 standing waves in the $`z`$ direction. Thus $`20\times 20\times 20`$ = 8000 basis functions are needed which gives $`20^6`$ matrix elements. Only one quarter of the total number needs to be calculated as interchanging $`k_1`$ and $`k_2`$ leaves the matrix element unchanged while interchanging $`i_1`$ and $`j_1`$ with $`i_2`$ and $`j_2`$ gives its complex conjugate. This still leaves a great many matrix elements to be calculated. Thus to make the calculations feasible the matrix elements need to be calculated very rapidly (See Section II C .

### B Computational method for calculating the single-particle wave functions

The one-particle (electron and hole) wave functions, $`\chi _i^e(x_e,y_e)`$ and $`\chi _j^h(x_h,y_h)`$ in a T-shaped external potential are calculated using the conjugate-gradient minimisation technique with pre-conditioning of the steepest descent vector. A detailed explanation of this method can be found in reference . We specify the external potential on a 2D grid and use periodic boundary conditions in the $`x`$ and $`y`$ directions so that we are able to use Fast Fourier Transform (FFT) methods to calculate the kinetic energy in Fourier space while the potential energy matrix elements are calculated in real space. The fast calculation of the energy matrix elements is crucial as they have to be calculated many times during the conjugate-gradient minimisation. The FFT provides very fast switching between real and Fourier space and makes the algorithm much more efficient, but the use of periodic boundary conditions introduces the problem of inter-cell interactions in the case of two particle calculations. To avoid this problem we place the unit cell in the middle of another, larger unit cell of infinite potential (see Figure 3 and the Section II C).

We use plane waves as a basis set for the one-particle problem. Using this method we can calculate as many as 50 states for the electron and 50 for the hole. Very good convergence with respect to the number of plane waves and the size of the unit cell is obtained (see Section III B 4).

### C Computational method for calculating the matrix elements

The kinetic and potential energies are diagonal in this basis and are obtained from the one-particle calculations. Thus only the Coulomb matrix elements need to be calculated.

A Coulomb matrix element in the basis set (4) is a 5D integral of the following form:

$`{\displaystyle 𝑑x_e𝑑y_e𝑑x_h𝑑y_h𝑑zsin(z\frac{k_2\pi }{L_z}\frac{k_2\pi }{2})}`$ (7)
$`\chi _{i_2}^e(x_e,y_e)\chi _{j_2}^h(x_h,y_h){\displaystyle \frac{e^2}{\sqrt{(x_ex_h)^2+(y_ey_h)^2+z^2}}}`$
$`sin(z{\displaystyle \frac{k_1\pi }{L_z}}{\displaystyle \frac{k_1\pi }{2}})\chi _{i_1}^e(x_e,y_e)\chi _{j_1}^h(x_h,y_h).`$
This integral must be calculated numerically. Numerical integration for so many dimensions is very slow and thus is not feasible for the case of $`20^6`$ matrix elements. Thus another method has to be introduced.

The above integral is of the form

$`{\displaystyle 𝑑x_e𝑑y_e𝑑x_h𝑑y_h𝑑z}`$ (9)
$`f_e(x_e,y_e)f_h(x_h,y_h)q(x_ex_h,y_ey_h,z)f_z(z).`$
Where

$`f_e(x_e,y_e)=\chi _{i_2}^e(x_e,y_e)\chi _{i_1}^e(x_e,y_e)`$ , (12)
$`f_h(x_h,y_h)=\chi _{i_2}^h(x_h,y_h)\chi _{i_1}^h(x_h,y_h),`$
$`q(x_ex_h,y_ey_h,z)={\displaystyle \frac{e^2}{\sqrt{(x_ex_h)^2+(y_ey_h)^2+z^2}}}.`$
Using the Fourier transform and the convolution theorem it can be shown that the above integral is equal to:

$`{\displaystyle 𝑑z\underset{G_x,G_y}{}F_e(G_x,G_y)F_h(G_x,G_y)Q(G_x,G_y,z)}.`$ (13)
Where $`F_e`$, $`F_h`$, $`Q`$ are the 2D Fourier transforms of the function $`f_e`$ with respect to $`x_e`$ and $`y_e`$, $`f_h`$ with respect to $`x_h`$ and $`y_h`$ and $`q`$ with respect to $`x_ex_h`$ and $`y_ey_h`$, respectively. Thus the 5D integral can be reduced to a 1D integral with respect to the $`z`$ variable and a 2D sum in Fourier space. The $`F_e`$ and $`F_h`$ Fourier transforms can be easily calculated using FFTs in real space after multiplication of the corresponding $`\chi _{i_1}^e(x_e,y_e)`$ by $`\chi _{i_2}^e(x_e,y_e)`$ for electrons and $`\chi _{i_1}^h(x_h,y_h)`$ by $`\chi _{i_2}^h(x_h,y_h)`$.

In order to use FFTs we need to introduce periodic boundary conditions in the $`x`$ and $`y`$ directions as in the one-particle calculations. To eliminate interactions between particles in neighbouring cells, we place the unit cell in the middle of another, bigger unit cell of infinite potential (see Figure 3).

The distance between the edges of successive small unit cells is exactly the width of the small unit cell, $`L`$. We cut-off the Coulomb interaction at a distance corresponding to the size of the small unit cell. We therefor consider the following form of Coulomb interaction:

$`q(x_ex_h,y_ey_h,z)=`$ (17)
$`\{\begin{array}{cc}\frac{e^2}{\sqrt{(x_ex_h)^2+(y_ey_h)^2+z^2}}\hfill & \text{if }x_ex_h<L_x\text{ and }y_ey_h<L_y\hfill \\ 0\hfill & \text{otherwise}.\hfill \end{array}`$
Particles interact only when their separations in the $`x`$ and $`y`$ directions are smaller than $`L_x`$ and $`L_y`$ respectively. The separations of particles in neighbouring cells is always bigger than the cut-off and thus they do not interact. Particles in the same unit cell are always separated by less than that the cut-off distance due to the infinite potential outside the small unit cell. Thus we take into account all of the physical Coulomb interaction and completely eliminate the interactions between images. In the numerical implementation the infinite potential is replaced by a large but finite potential. Thus the probability of the particle being outside the small unit cell is effectively zero and we find that the results do not depend on the value of this potential for values greater than around three times the potential in the AlxGa1-xAs region.

The 2D Fourier transform of the 3D Coulomb interaction with a cut-off cannot be done analytically. Thus we put the Coulomb interaction onto a 2D grid as a function of relative coordinates $`x_ex_h`$ and $`y_ey_h`$ for every $`z`$ value. The unit cell in relative coordinates will go from $`L_x`$ to $`L_x`$, and $`L_y`$ to $`L_y`$ respectively. Then for every value of $`z`$ a 2D FFT is performed with respect to $`x_ex_h`$ and $`y_ey_h`$ and the results stored in the 3D array $`Q(G_x,G_y,z)`$. Since this is the same for every matrix element the above calculation needs to be performed only once.

The calculations described by Eqn. 13 need to be performed for every matrix element. After $`F_e(G_x,G_y)`$ and $`F_h(G_x,G_y)`$ have been calculated the summation over the reciprocal lattice vectors $`G_x`$ and $`G_y`$ for every value of $`z`$ is performed. The remaining 1D integral in the $`z`$ direction is done numerically, after interpolation of data points, using a routine from the NAG library. The dependence of the integrand on $`z`$ is found to be very smooth and thus not many points are required to obtain accurate results.

## III Results

We perform the calculations for a series of T-shaped structures. We calculate energies, oscillator strengths and wave functions for the first 20-100 two-particle states for symmetric and asymmetric wires.

For symmetric wires we consider the structure denoted by W which has been experimentally studied by Wegscheider et al.  and consists of GaAs/Al0.35Ga0.65As 70 Å quantum wells. Then, keeping the rest of parameters constant, we vary the quantum well width from 10 Å to 80 Å in steps of 10 Å in order to examine the width dependence of the various properties. We also perform calculations for samples denoted by S1 and S2 studied by Someya et al.  made of GaAs/Al0.3Ga0.7As (S1) and GaAs/AlAs (S2) quantum wells of width around 50 Å. For the GaAs/AlAs case we again vary the well width from 10 Å to 60 Å. Then we take an intermediate value of the Al molar fraction, $`x=0.56`$, and vary the well width from 10 Å to 60 Å in order to examine the dependence on the well width as well as Al content. Finally we perform calculations for 35 Å-scale In0.17Ga0.83As/Al0.3Ga0.7As (denoted by N4) as well as for 40 Å-scale In0.09Ga0.91As/Al0.3Ga0.7As (denoted by N2) samples as studied experimentally by Akiyama et al. .

For asymmetric structures we consider the wire studied experimentally by Rubio et al.  which consists of a 60 Å GaAs/Al0.35Ga0.65As Arm quantum well and a 140 Å Al0.07Ga0.93As/Al0.35Ga0.65As Stem quantum well. We vary the width of the Arm quantum well from 50 Å to 100 Å. We also perform calculations for the asymmetric structure studied by a different group  which consists of a 25 Å GaAs/Al0.3Ga0.7As Arm quantum well and a 120 Å Al0.14Ga0.86As/Al0.3Ga0.7As Stem quantum well.

In the first part of this section we present the spectra for symmetric and asymmetric quantum wires with the positions of 2D exciton, 1D continuum (unbound electron and hole both in the wire) and 1De/2Dh continuum (unbound electron in the wire and hole in the well) states as well as pictures of representative wave functions. This allows us to discuss the nature of the excited states in the structures. In the second part we discuss the trends in confinement and binding energy and the separation in energy between the ground and the first excited states as a function of the well width and Al fraction.

We use a static dielectric constant $`ϵ`$=13.2 and a conduction band offset ratio $`Q_c=\mathrm{\Delta }E_{cond}/\mathrm{\Delta }E_g`$ of 0.65. For the difference in bandgaps on the GaAs/AlxGa1-xAs interface we use the following formula: $`\mathrm{\Delta }E_g=1247\times x`$ meV for $`x<0.45`$ and $`1247\times x+1147\times (x0.45)^2`$ meV for $`x>0.45`$. For the electron mass we use $`m_e=0.067m_0`$ while for the hole mass $`m_{hx}=m_{hz}=m_{h[110]}=0.690.71m_0`$ and $`m_{hy}=m_{h[001]}=0.38m_0`$ ($`m_0`$ is the electron rest mass). For the In0.09Ga0.91As/Al0.3Ga0.7As (In0.17Ga0.83As/Al0.3Ga0.7As) we use parameters from reference : for the electron $`m_e=0.0647(0.0626)m_0`$, for the hole $`m_{hy}=m_{hh[001]}=0.367(0.358)m_0`$ and $`m_{hx}=m_{hz}=m_{h[110]}=0.682(0.656)m_0`$, $`\mathrm{\Delta }E_g`$=464(557) meV and the band offset was assumed to be 65% in the conduction and 35% in the valence band.

### A Excited states

#### 1 Symmetric wires

In Figure 4 we show spectra (the oscillator strength versus energy) for the first 20 (30 in the case of the 70 Å wire) states for the GaAs/Al0.35Ga0.65As structure for well widths from 10 Å to 80 Å. A dashed line shows the energy of the 1D continuum, a dotted line that of the 1D electron and 2D hole continuum, while the dotted-dashed line shows that of the quantum-well 2D exciton. Because our system is finite in the $`z`$ direction, we obtain only a sampling of the continuum states; below the continuum edge the states are discrete.

Note that for the experimentally studied 70 Å structure, the 2D exciton has a lower energy than the completely unbound electron and hole in the wire. The situation clearly depends on the well width and the crossing point is between 60 and 70 Å. For well widths of 60 Å or smaller, the 1D continuum (1Dcon) is lower in energy that the 2D exciton (2Dexc) with the difference being maximal for a width of around 20 Å. For widths of 70 Å or bigger, the 1Dcon is higher in energy than the 2Dexc with the difference growing for increasing well width. This effect might be significant for pumping T-shaped-wire lasers. Free electrons and holes are excited in the whole area of both wells and thus, when the 2D exciton has a lower energy than the 1D continuum, formation of the 2D excitons is energetically favourable. These excitons can recombine in a well instead of going to the wire and forming a 1D exciton. Clearly it is more efficient to have the 1D continuum lower in energy than the 2D exciton.

By increasing the well width we obtain more states that are lower in energy than the 1Dcon and 2Dexc beginning with two (ground and the first excited) for the 10 Å well, three for widths between 20-50 Å and four states for larger widths.

We now discuss the behaviour of $`|\psi |^2`$ for the 70 Å case. The wave functions depend on five spatial coordinates and thus various cuts in 5D space are presented in Figures 5 and 6: a) the electron $`x_e`$, $`y_e`$ position after averaging over the hole position, b) the hole $`x_h`$, $`y_h`$ position after averaging over the electron position, and relative coordinates after averaging over the centre of mass position c) the $`x_ex_h`$, $`y_ey_h`$ relative coordinates for $`z_ez_h=0`$ and d) the $`x_ex_h`$, $`z`$ relative coordinates for $`y_ey_h=0`$.

For the ground state we observe that the electron and hole are very well localised in the wire with slightly more hole localisation. The relative coordinate plots clearly show the bound exciton (Figure 5(1)).

The electron in the first excited state is localised in the wire while the hole already expands into the Arm well. The relative coordinate pictures show that the electron and hole are bound and form an exciton with an asymmetric shape. The size of the exciton is smallest in the $`x`$ direction (the Stem well direction) and the exciton expands more into the $`y`$ (the Arm well where the hole is expanded) and free $`z`$ directions (Figure 5 (2)). The oscillator strength of this state is about 1/3 of that of the ground state and the state clearly takes the form of a 1D exciton with its centre of mass in the T-wire.

It can be seen from the spectra (Figure 4) that there are four states (apart from the ground state) with energies smaller than 1Dcon and 2Dexc. The nature of the 3rd and 5th states is very similar to the 2nd one: the centre of mass is in the wire and the electron is still well localised in the wire while the hole spreads into the wells (into both the Arm and Stem wells for the 3rd state while only into the Stem well for the 5th one). The relative coordinates show the complex, asymmetric shape of this excitonic state and the oscillator strength is again around 1/3 of the ground state exciton.

The 4th state with almost zero oscillator strength corresponds to a 1D continuum. The electron and hole are both in the wire but the relative coordinate pictures show an unbound exciton. Within the first 30 states we have 3 states of that nature: the 4th, 7th and 15th. The 15th state is shown in Figure 5: the electron and hole are confined in the wire (a, b) and there are 3 nodes in the $`z`$ direction and 1 node in the $`y`$ direction. The other two states look similar and differ only in the number of nodes. The energy of the 4th state, which is the lowest 1Dcon state, turns out to be lower than the real 1Dcon obtained from our one-particle calculations. This is due to the finite size effects. Our method is very well converged with respect to the cell size for the bound state and for the unbound ones where at least one of the particles is in the well. However, for the unbound continuum 1D states, the particles are very close in the $`x,y`$ plane because of the very small size of the wire and thus the interaction is stronger. Consequently it does not decay as fast in the $`z`$ direction as other states and thus we need a much bigger unit cell in the $`z`$ direction to achieve convergence. There are however only three such states within the 30 we examine and we know their true energies from the preceding one particle calculations.

For further excited states up to the 25th, the electron, and thus the centre of mass, is still localised in the wire while the hole is taking up more and more energetic states in both wells, where energies are quantised due to the finite size of the cell. Those states can be divided into two groups depending on their relative coordinate nature: excitonic-like states similar to the second state (Figure 5 (2)) and ionised states like the 22nd which is represented in Figure 6 (22). The oscillator strength of the second group is zero (see Figure 4).

The 25th state (Figure 6 (25)) is the first state where the electron is de-localised in both wells, the relative coordinates and the large oscillator strength shows that it is clearly an excitonic-like state. It appears to be a 2D quantum well exciton state scattered on the T shaped intersection. Its energy is thus higher than that of a pure 2Dexc.

The 27th state is the 2D Arm-quantum-well-exciton state. It has higher energy than the ground-state 2D exciton because the electron and hole wave functions occupy higher energy states than the ground state of the well due to the presence of the T intersection.

The 30th state has a very similar nature to the 27th but the exciton expands into the Stem instead of the Arm quantum well.

The 25th, 27th and 30th states all have large oscillator strengths (around 3/4 of that of the ground state exciton). It is interesting to note that between the ground state and those 2D large-oscillator-strength states, there is a group of states with relatively low oscillator strengths. The reason for this is that after the ground state, there are states where either the wire-like electron is bound to the well-like hole and thus they do not overlap enough to give big contribution to the spectrum or they consist of a wire like electron with an unbound hole.

Those quantum-well-like exciton states that scattered on the T-shaped potential (like state 25) appear to be quite important for the excitonic lasing because of their big oscillator strength. In  the authors reported two-mode lasing in an asymmetric wire where the laser switches between the ground-state exciton and the other state whose energy corresponds to the state from the tail of the above mentioned states.

#### 2 Asymmetric wires

The asymmetric wire that we study in detail consists of a 60 Å or 56 Å GaAs/Al0.35Ga0.65As Arm quantum well and a 140 Å Al0.07Ga0.93As/Al0.35Ga0.65As Stem quantum well . The spectrum for the 60 Å Arm case is shown in Figure 7. The nature of the states is very similar to the case of the symmetric wire. The first two excited states are exciton-like and have an electron confined in the wire while the hole spreads into the well. All excited states up to the 20th have the electron confined in the wire. The hole spreads to one or both quantum wells taking up more energetic states in the well. The relative coordinates show either an exciton-like wave function (states with nonzero oscillator strength in the spectra of Figure 7) or the case where a hole is confined in the wire but is not bound to the electron (states with zero oscillator strength in the spectra). Both groups were discussed and shown for the symmetric wire.

The 21st and the 24th states (large oscillator strengths in the Figure 7) have an electron expanding into the Arm well. The electron wave function has a node in the wire region. The hole wave function spreads into the Arm well and has no node for the 21st state and one node in the wire region for the 24th state. The relative coordinates show the excitonic nature of these states. Thus these states correspond to those 2D excitonic states scattered on the wire.

For the asymmetric structure we observe one state (the 15th, see Figure 8) which does not correspond to any state in the symmetric case. The state is clearly excitonic-like with a large oscillator strength and the relative coordinate plots show a very well bound exciton. The electron is confined in the wire in the same way as the ground state while the hole is clearly 1D-like, strongly confined in the wire but in a different way. It has a node in the wire region.

### B Trends in confinement and binding energies

#### 1 Symmetric wires

We calculate the exciton binding energy, $`E_b=E_e+E_hE_{1Dexc}`$, where $`E_e`$ and $`E_h`$ are the one-particle energies of an electron and a hole, respectively, in the wire. We also calculate, using the same method, the exciton energy in the quantum well, $`E_{2Dexc}`$, to obtain the confinement energy of the 1D exciton, $`E_{con}=E_{2Dexc}E_{1Dexc}`$, in the wire.

We perform calculations for a wide range of structural parameters. For the GaAs/AlxGa1-xAs quantum wire we change the well width from 10 Å to 80 Å for three different values of the Al content $`x`$. The results are shown in Figure 9. It can be noticed that for a well width bigger than 50 Å, changing the Al content has very little effect on the confinement and binding energies. The difference in binding energy between the 60 Å GaAs/Al0.35Ga0.65As and the pure AlAs is only 1.5 meV. Thus it seems more promising to change the well width rather than the Al content for relatively wide wires. However, for thinner wires in the range of 10-50 Å, changing the Al content is much more profitable then changing the well width. The difference in binding energies for 20 Å wires with Al molar fractions of $`x`$=0.3 and $`x`$=1.0 is 6.4 meV. This increases to 10.6 meV when the width is reduced to 10 Å.

$`E_b`$ and $`E_{con}`$ for Al contents of $`x`$=0.35 and $`x`$=0.56 both approach a maximum for a well width between 10 Å and 20 Å. The maximum values for $`x`$=0.35 are $`E_{bmax}=17.1`$ meV, $`Econ_{max}=26.4`$ meV and for $`x`$=0.56 they are $`E_{bmax}=19.7`$ meV, $`Econ_{max}=41.4`$ meV. For the $`x`$=1.0 case, the curve does not have a maximum in the region for which calculations has been performed but we consider going to wells thinner than 10 Å as practically uninteresting. Thus the maximum energies are for $`Dx`$=10 Å and they are $`E_{bmax}=25.8`$ meV and $`Econ_{max}=87.8`$ meV.

$`E_{con}`$ increases much more rapidly than $`E_b`$ when the well width is progressively reduced. The curves cross for a well width between 60 Å and 70 Å, i.e. for widths of 60 Å or smaller, $`E_{con}`$ is greater that $`E_b`$ which means that the 1D continuum is lower in energy than the 2D exciton (as we discussed in section III A 1) with the difference having a maximum at around 20 Å. For widths of 70 Å or bigger, $`E_b`$ is greater than $`E_{con}`$ with the difference growing for increasing well width. We also consider the difference in energy between the ground state exciton in the wire and the first excited state as a function of the well widths. For the experimentally realised $`Dx`$ = 70 Å case, this difference is $`E_{21}=7.0`$ meV and the maximum value for $`Dx`$ = 10 Å is $`E_{21max}=13.5`$ meV. The maximum value for the GaAs/AlAs at $`Dx`$ = 20 Å is 22 meV.

Although pure AlAs gives the biggest potential offsets and thus the biggest binding and confinement energies, the GaAs/AlAs interfaces are not very smooth, which influences the transport properties. Thus new materials have to be proposed. Two structures based on InGaAs have been manufactured and measured : 35 Å-scale In0.17Ga0.83As/Al0.3Ga0.7As (N4) and 40 Å-scale In0.09Ga0.91As/Al0.3Ga0.7As (N2). The results of calculations for these structures are presented in Table I. It can be seen that energies for the sample N4 are almost exactly the same as for the GaAs/AlAs sample S2 suggesting that these materials might be very good candidates for structures with large exciton confinement and binding energies.

#### 2 Asymmetric wires

In order to increase binding and confinement energies, the asymmetric T-shaped structure was proposed and realised by two groups .

We calculate $`E_b`$ and $`E_{con}`$ for the 60 Å/140 Å structure with the Stem quantum well filled with 7% Al in order to compare with experiment  and then we vary the width of the Arm well from 50 to 100 Å. One can see from Figure 10 that the binding energy is almost independent of the Arm well width in this region, changing only from the maximum value of 13.5 meV for $`Dx`$ = 60 Å to 11.5 meV for $`Dx`$ = 100 Å. The binding energy for the 60 Å symmetric wire with the same $`x`$=0.35 Al mole fraction is 13.9 meV - a bit bigger than for the asymmetric structure. In contrast, the confinement energy, $`E_{con}`$, changes rapidly with the width of the Arm well from 4.7 meV for $`Dx`$ = 100 Å up to 33.3 meV for $`Dx`$ = 50 Å. For Arm-well widths of 60 Å or bigger, the 2D quantum-well exciton in the Arm well has a lower energy than that for the Stem well, thus the confinement energy is calculated with respect to the Arm well exciton. For the 50 Å-wide Arm well, the 2D exciton has higher energy than for the Stem quantum well and thus the confinement energy is calculated with respect to the Stem quantum well. Therefore 33.3 meV is the highest confinement energy for this Stem well and changing the Arm well would have no effect. Thus the 60 Å/140 Å structure is well optimised and its confinement energy, $`E_{con}`$, is 21.4 meV which is much bigger than that of 14.7 meV for the 60 Å symmetric wire.

The highest confinement energy so far reported is for an asymmetric GaAs/Al0.35Ga0.65As wire with a 25 Å Arm quantum well and a 120 Å Stem quantum well filled with 14% Al . The experimentally obtained $`E_{con}`$ for this structure is 54 meV. Our calculations however give only 36.4 meV which is still the highest among experimentally obtained structures but much lower than reported by the authors. Our calculation of $`E_{con}`$ for five different experimentally realised structures agree very well with the experimental values and thus it is very probable that the value of 54 meV is overestimated. The binding energy from our calculations is only 14.6 meV for this structure.

We can conclude from our results that the optimised asymmetric structure does not lead to a bigger exciton binding energy than the symmetric ones with the same parameters. The confinement energy is considerably enhanced and this effect, which can be measured directly, has often been used to infer that the binding energy is increased. However, our results show that no such relationship holds between the confinement and binding energies. Thus the biggest confinement energy of any structure constructed so far of 36.4 meV does not lead to the biggest binding energy. Indeed, the binding energy of 14.6 meV is smaller than the 16.5 meV reported for the GaAs/AlAs 50 Å-scale symmetric structure  where the confinement energy should be only 31.1 meV. It is also smaller than expected for a symmetric 25 Å-scale structure with the same parameters (16.0-16.5 meV). Thus asymmetric structures could be useful for applications where a large confinement energy is required but appear to be less suitable than symmetric wires for applications where large binding energies are of interest.

#### 3 Comparison with experiment and other calculations.

The comparison between experiment and other published calculations is presented in Table I. The confinement energy of the exciton can be directly measured experimentally. Although, due to the strong inhomogeneous broadening of the photoluminescence peaks, the accuracy of this number is not very high, it is the only experimentally proven quantity we can refer to. The experimental binding energy needs to be calculated using both experimental data and one-particle calculations and thus errors might accumulate. Other theoretical methods which we refer to obtain the ground state exciton energy using variational techniques - (they differ in the form used for the variational wave functions). There are also two non-variational calculations for the ground state exciton .

Our results for the confinement energy of the ground state exciton $`E_{con}`$ agree very well with experimental values for samples S1, N2 and N4 to an accuracy of 1%, 6% and 8% respectively. This is indeed very good agreement taking into account the strong inhomogeneous broadening of the peaks they present. The spectral linewidth of the photoluminescence peaks according to the authors is around 15 meV which corresponds to a thickness fluctuation of about 3 Å for N2 and N4 . For the S1 and S2 samples the authors estimate the experimental error due to the inhomogeneous broadening as 2 meV. Agreement between our calculations and experiment is not as good for the S2 sample but for this case additional effects are present. For example, AlAs barriers give much less smooth interfaces than the lower Al fraction samples and this is not taken into account in our model. There is also very good agreement (better then 7%) between our results and the experimental measurement  for asymmetric wire R. The earlier $`E_{con}`$ published by this group for the symmetric structure W is probably slightly overestimated.

There are only two calculations published for the confinement energy. They are based on variational methods and were performed only for sample W. Variational method 2  uses a wave function which takes into account correlation in all spatial direction and the agreement with our results is very good for the confinement energy but not so good for the binding energy.

The variational method proposed by Kiselev et al.  and denoted here by “3” has a trial wave function which has only $`z`$ dependence in the correlation factor. Their binding energy for the sample W differs by only 1 meV from our result but their value for the confinement energy differs from ours. They perform calculations of the binding energy for the whole range of well widths, $`Dx`$, from 10-70 Å. This can be compared with our results in Figure 9. Their calculations, like ours, give the maximum for $`E_b`$ and $`E_{con}`$ for a well width of around 20 Å. Their binding energy is a bit bigger than the one from our calculations. They obtained a maximum of $`E_b=18.6`$ meV which is 1.5 meV higher than our result. However, their confinement energy $`Econ_{max}=33.0`$ meV differs by 7 meV from our result. Their values of $`E_{con}`$ are probably overestimated. They use the variational technique to calculate the quantum wire exciton energy but the quantum well exciton energy is taken from some other calculations of excitons in quantum wells performed using a different method and with different parameters, thus errors may accumulate.

The variational method 1 , which uses yet another form of trial wave function, has been applied to samples S1 and S2 to calculate the binding energy $`E_b`$. It agree quite well with our and other accurate methods.

The binding energy we obtain shows excellent agreement with another non-variational calculations by Glutsch et al. (see Table I). They calculated the binding energy only for samples W, S1 and S2 and thus unfortunately the confinement energy cannot be compared. The method presented in reference  gives much lower values for the binding energy than all other methods.

Despite some small differences, all of the theoretical methods give much smaller values for $`E_b`$ than the experimental estimates. One has to bear in mind, however, that the “experimental” values for $`E_b`$ (quoted in the Table I) are in fact derived from a combination of experimental data and associated theoretical modelling, with inherent uncertainties. Our results come from direct diagonalisation and are very well converged. Therefore we believe that the experimental binding energies are, in some cases, considerably overestimated. The real binding energy is thus smaller than has been claimed and the biggest value for any of the structures manufactured so far is 16.5 meV for samples S2 and N4.

#### 4 Accuracy of the results

In our method the one-particle energies and wave functions are calculated first. The one-particle energies are very well converged with respect to all the variables such as unit cell size, number of points on the grid and the number of plane waves to an accuracy of 0.1 meV. We use on average as many as 160 000 plane waves which corresponds to $`400\times 400`$ points on the grid ($`200\times 200`$ in the small unit cell). We obtain excellent agreement between our energies for the single electron and hole and those obtained by Glutsch et al.. For the 70 Å, $`x`$=0.35 symmetric quantum wire we obtain $`E_e=47.09`$ meV and $`E_h=7.47`$ meV while their results are $`E_e=47.2`$ meV and $`E_h=7.5`$ meV. According to our calculations there is only one electron state confined in the wire and its confinement energy $`E_{2D1D}`$ (i.e., the difference between well-like and wire-like electron states) is 9 meV. This is in very good agreement with other methods. L. Pfeifer et al.  using eight band $`\stackrel{}{k}\stackrel{}{p}`$ calculations obtained a confinement energy of 8.5 meV for the same structure. Kiselev et al.  using the so-called free-relaxation method obtained approximately the same value of 9 meV.

These one-particle wave functions are then used as a basis set for the two-particle calculations. The $`E_{1Dexc}`$ is very well converged with respect to the number of points on the grid (as for the one-particle calculations), and with the size of the basis set. Convergence is usually achieved with about $`20\times 20\times 20`$ (8000) basis functions. In order to minimise finite size effects we use quite big unit cells (from 43 times the well width, $`Dx`$ for very thin wires (10 Å) to 7 times $`Dx`$ for the 80 Å wire). The exciton energy $`E_{1Dexc}`$ is converged to within about 0.2 meV and $`E_{2Dexc}`$ to within 0.3 meV which gives an accuracy for $`E_b`$ of about 0.3 meV and for $`E_{con}`$ of about 0.5 meV.

The other problem which can influence the accuracy of the results is the uncertainty associated with the input parameters. The electron and hole masses as well as the dielectric constant are standard but the potential barriers vary a lot depending on the publication. We have found quite different values of the potential offsets for the same material interfaces in the literature. We have examined the influence of this uncertainty on the final results by performing calculations for the extrema of the sets of parameters found. The binding energy is practically insensitive to those differences while the confinement energy can differ by approximately 2 meV.

For the parameters that we are using, the results are converged to within 0.3 meV for the binding and 0.5 meV for the confinement energies. However, one needs to remember that these parameters are not well calibrated and this could lead to an additional error in the confinement energy of about 2 meV.

## IV Summary

We have performed an exact diagonalisation within a finite basis set of the Hamiltonian which describes an interacting electron-hole pair in a T-shaped quantum wire. We have obtained the ground and excited state energies and wave functions for this system. The first group of excited states shows an $`s`$-like excitonic character where the electron is localised in the wire but is bound to the hole which spreads into one of the wells. Due to the fact that the electron and hole are not localised in the same region, we have a group of low oscillator-strength states just above the ground state. This group is followed by a number of states with large oscillator strength which are 2D excitonic states scattered on the T-shaped intersection. The excitonic lasing from one of those states has been experimentally observed . We have also performed a detailed study of the exciton binding and confinement energies as a function of the well width and Al molar fraction for symmetric and asymmetric wires. The highest binding energy in any structure so far constructed is calculated to be 16.5 meV which is much smaller than previously thought. Our results have shown that for optimised asymmetric wires, the confinement energy is enhanced but the binding energy is slightly lower with respect to those in symmetric wires. For GaAs/AlxGa1-xAs wires we have obtained an upper limit for the binding energy of around 25 meV in a 10 Å wide GaAs/AlAs structure which suggests that other materials need to be explored in order to achieve room temperature applications. InyGa1-yAs/AlxGa1-xAs might be a good candidate.

###### Acknowledgements.

We are pleased to thank P. Haynes, G. Rajagopal, A. Porter, Y. Mao and G. McMullan for very beneficial discussions concerning the computational techniques and L. N. Pfeiffer, A. Pinczuk, J. Rubio for stimulating discussions and communicating experimental results prior to publication. M.H.S acknowledge financial support from Lucent Technologies, Trinity College Cambridge and an ORS award.


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# Efficiency of Medium-Band Surveys

## 1. Introduction

The value of a multi-color survey is usually not simply limited by the depth of its imaging but by the depth of its classification used to select the objects of interest from the survey data. Here, we investigate what factors the depth of a successful classification depends on. Obviously, it depends in some way on the filter set used as well as on the depth of the imaging, but the optimum choices might vary according to the goal of the survey.

If a survey aims at identifying only one type of object with characteristic colors, a tailored filter set can be designed. E. g., when looking for U-band dropouts , the UGR filter set is a very good choice. The performance of such a dropout survey depends mostly on the depth reached in the U-band, so the photon flux detection limit in U is the key figure. Also, number count studies are limited by the completeness limit in the filter of concern.

If all kinds of different objects are the subject of the survey, a filter set covering the entire spectral range accessible to the survey instrument is a natural choice. The SLOAN Digital Sky Survey  is presently the most ambitious project to provide a broad-band ugriz color database, on which the astronomical community might perform a large number of virtual surveys.

Of course, it is possible to split the bands of a filter set even further into a larger number of medium-band filters. Surveys like CADIS with typically 10 to 20 filters are sampling the visual spectrum with a resolution almost comparable to that of low resolution imaging spectroscopy. Intuitively, one might expect that such surveys are very expensive in terms of telescope time while their value might not be obvious. This paper will show, that in fact medium-band surveys are a powerful and economically competitive alternative to broad-band surveys.

## 2. Classification and Redshift Estimation in CADIS

CADIS fostered the development of a scheme for spectral classification, that distinguishes stars, galaxies, quasars and strange objects. Simultaneously, it assigns multi-color redshifts to extragalactic objects, an idea dating back to 1962 . Essentially, a likelihood-based algorithm compares the observed colors with a library of template colors. The probability of each single template to generate the colors of the observed object is calculated and a probability density function is obtained for each object class, dependent on the redshift and the spectral energy distributions (SED) contained in the library. From these functions, relative likelihoods for class memberships and estimates for redshift, SED types and their errors are derived (see Wolf, Meisenheimer, & Röser (2001), for all details).

The color template libraries are assembled from observed spectra by synthetic photometry performed on our filterset. As an input we used the stellar library by Pickles (1998), the galaxy template spectra by Kinney et al. (1996), and the QSO template by Francis et al. (1991). From this, we generated regular grids of quasar templates ranging in redshift within $`0<z<6`$ and having various continuum slopes and emission line equivalent widths. The quasar spectra are attenuated bluewards of the Lyman-$`\alpha `$ line by a redshift-dependent throughput function modelling the Lyman forest. Also, a grid of galaxy templates has been generated for $`0<z<2`$, and contains various spectral types from old populations to starbursts.

Using this method, the object database of CADIS was classified and the result was checked by spectroscopy for 151 objects with $`R<24`$. An object with $`R=24`$ is typically detected at a 5-$`\sigma `$ level in most of the up to 17 filters. At $`R<22`$ the classification was almost free of mistakes with two mistakes among 103 objects (two Seyfert-1-QSOs were classified as normal galaxies). In the fainter regime of $`R>22`$, a morphological criterion was applied to all extended objects classifing them directly as galaxies and four classification mistakes were finally found among 48 objects.

Multi-color redshifts were accurate to $`\sigma _z0.03`$ for 90% of the galaxies at $`R<24`$ while the remaining 10% are estimated significantly wrong. Among the quasars, 50% were accurate to $`\sigma _z0.1`$ with another 50% of complete mistakes. At the present time, the observed quasar color spectra are affected by intrinsic variability during the four years of CADIS observations needed to collect the data for all the bands. Once this effect is corrected for we expect improvements for the multi-color redshifts of the quasars (see Wolf et al. 2001, for details).

## 3. Model Surveys in Comparison

Initially, it should be natural to assume that surveys with different filter sets show quite a different performance in terms of classification and redshift estimation. If a survey aims for objects with very particular spectra, the filter set can certainly be tailored to this purpose. If the objects of interest span a whole range of spectral characteristics, it is not trivial to guess via analytic thinking which filter set performs best. Here, we present a comparison of three fundamentally different filter sets and show their performance for classification and redshift estimation (see Wolf, Meisenheimer, & Röser (2001), for all details).

The three model surveys spend the same total amount of exposure time on different filter sets, using the same instrument, telescope and observing site. We chose the Wild Field Imager (WFI) at the 2.2-m-MPG/ESO-telescope on La Silla as a testing ground, because it provides a unique, extensive set of filters ranging from several broad bands to a few dozen medium bands to choose from. Furthermore, the WFI is a designated survey instrument which is extensively used by the astronomical community.

The three modelled surveys, here called setup “A”, “B” and “C”, each spend 150 ksec of exposure time distributed on the following filters (see also Tab. 1):

Setup A spends 50 ksec on the five broad-band filters of the WFI (UBVRI) and 100 ksec on twelve medium-band filters. Using ESO’s exposure time calculator V2.3.1 for the WFI, we related exposure times to limiting magnitudes assuming a seeing of $`1.^{\prime \prime }4`$, an airmass of 1.2, point source photometry and a night sky illuminated by a moon three days old. The exposure times are distributed such, that a quasar with a power-law continuum $`f_\nu =\nu ^\alpha `$ and a spectral index of $`\alpha =0.6`$ is observed with a uniform signal-to-noise ratio in all medium bands. As a result, the twelve medium bands each deliver a 10-$`\sigma `$ detection of an $`R=23.0`$-quasar. Setup B spends 50 ksec on the same broad bands but concentrates the 100 ksec for medium-band work on only six filters reaching a uniform 10-$`\sigma `$ detection of a $`R=23.38`$-quasar then. Setup C finally spends all 150 ksec on the broad-band filters and omits the medium bands entirely.

The resulting performance was evaluated in terms of the fraction of successfully classified objects as a function of class, magnitude and survey setup and also in terms of the achieved accuracy of the multi-color redshifts. Fig. 1 shows all surveys to perform rather equal in terms of class recovery. At $`R=21\mathrm{}23`$, the surveys work almost perfect and then degrade quickly with magnitude until becoming useless at $`R>24`$. Obviously, the setups with medium-band filters included (A, B) collect much less photons than the pure broad-band setup (C), but deliver a comparable classification performance. Therefore, the smaller number of detected photons is compensated by the increased information content per photon.

In contrast, the accuracy of the multi-color redshifts shows very significant differences between the setups (Fig. 2). In the bright regime at $`R<22`$, the redshift resolution is proportional to the wavelength resolution of the filter set, setting the medium-band surveys far ahead the broad-band survey. The information potential of medium-band filters, which do not average the object spectra as broadly as broad-band filters do, can fully be exploited and cause a clear advantage for the total performance of medium-band surveys. Only, in the faint regime at $`R>24`$, where the redshift estimation is almost useless, the differences between the setups vanish.

These results on the performance are average figures for large samples. In fact, pure broad-band surveys contain a few class ambiguities in multi-color space. After dropping the u-band from the SDSS filter set (which provides only a weak detection of faint objects anyway), an M2V star and a galaxy of type Sb at $`z=0.5`$ can not be distinguished by color, even if the relative calibration of the filters is accurate to 3%. Similarly, a QSO at $`z=3`$ with $`\alpha =0.8`$ displays the same colors as a G2V star. In contrast, the two medium-band filter sets can easily distinguish these pairs of objects to rather faint levels.

## 4. Information Content of Multi-Color Surveys

The rather equal performance of the different survey setups can be understood by analytically considering an infomation content for the surveys, given by the product of the following factors:

* number of filters $`n`$
* exposure per filter $`tn^1`$
* filter width $`\mathrm{\Delta }\lambda n^1`$
* information per detected photon $`\mathrm{\Phi }\mathrm{\Delta }\lambda ^1n`$

The total information content yields $`I_{tot}n^0=`$const. This result is only valid under the ideal assumption that photon noise was the only source of error and the color libraries mimic true nature perfectly. But in a real survey there will be calibration errors limiting the achievable best accuracy to 3% (equivalent to a 30-$`\sigma `$ detection) and also cosmic variance will cause observed spectra to deviate in a scattered manner from the library templates. In the bright regime, where performance is limited by these systematic effects and not by photon statistics, many noisier datapoints provide more information than fewer precise but inaccurate ones. So, under realistic circumstances, medium-band surveys are likely to be even more powerful than the pure broad-band surveys while still using equal telescope time.

## 5. Conclusions and Ongoing Medium-Band Surveys

We conclude, that medium-band surveys achieve at least the same working depth as broad-band surveys while providing much improved redshift resolution. They should provide high benefit already without consuming spectroscopic follow-up and be particularly well suited for multi-purpose surveys. Therefore, we recommend medium-band capabilities for future survey instruments and propose their use for public surveys.

Currently, we conduct three multi-color surveys, which make heavy use of medium-band filters. For each of them, filters and exposure times were chosen to match some primary survey strategy, which are not necessarily optimal choices in terms of a general classification. These are:

1. The Calar Alto Deep Imaging Survey (CADIS): Four broad-band (BRJK) and twelve medium-band filters have mostly been chosen to match the needs of the emission line survey in CADIS, while some of them fill in gaps in the spectral coverage. The multi-color part of CADIS has been used to study the evolution of the galaxy luminosity function at $`z=0.1\mathrm{}1.3`$, to search for quasars at all visible redshifts and to use the observed faint stellar population to check models of the Galactic structure and the stellar luminosity function (Meisenheimer et al. 1998, Wolf et al. 1999, Fried et al. 2000, Phleps et al. 2000, Wolf et al. 2000).
2. A lensing study of the galaxy cluster Abell 1689: Two broad-band and seven medium-band filters have been chosen to separate well between the cluster galaxies at $`z0.19`$ and the background population. The galaxy luminosity function in the background of the cluster is compared to a control field taken from CADIS, and the cluster mass is estimated from weak lensing effects on the apparent luminosities (Dye et al. 2000).
3. A WFI survey for Classifying Objects by Medium-Band Observations with 17 filters (COMBO-17): The filters (setup A from Tab. 1) are chosen to provide a selection function and a redshift accuracy, which is as independent of redshift as feasible. The data will be used to study the faint end of the quasar luminosity function at all accessible redshifts $`z>1`$, galaxy-quasar correlation at $`z<1.3`$, as well as weak lensing effects in the cluster group Abell 901/2 and in the open galaxy field (Wolf et al. 2000).

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Dye, S., Taylor, A. N., Thommes, E. M., Meisenheimer, K., Wolf, C., & Peacock, J. A. 2000, MNRAS, submitted

Francis, P. J., Hewett, P. C., Foltz, C. B., Chaffee, F. H., Weymann, R. J., & Morris, S. L. 1991, ApJ, 373, 465

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Kinney, A. L., Calzetti, D., Bohlin, R. C., McQuade, K., Storchi-Bergmann, T., & Schmitt, H. R. 1996, ApJ, 467, 38

Meisenheimer, K., et al. 1998, in The Young Universe, ed. D’Odorico, S., Fontana, A., Giallongo, E., ASP Conf. Ser. Vol. 146, p. 134

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# First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory

## I Introduction and method

The III-V nitride semiconductors AlN, GaN, and InN, and their alloys are by now well established as a strategic material system for applications in high-frequency optoelectronics (LED and LASER), and high-power electronics (e.g. HEMTs). Most of their potential in these fields is due, respectively, to the large tunability of band gaps with alloy composition (in principle, 1.9 to 6.2 eV), and to their high peak and saturation drift velocity, coupled with polarization-induced effects allowing for the realization of high-density low-dimensional charge gases.

Nitrides physics posed a number of puzzles to (and profited considerably from) ab initio studies of various properties and subsystems, ranging from surfaces  to defects, and polarization-related properties.  Heralding the unusual nature of these materials, the standard study of the structural properties of bulk materials was a source of surprises in early studies. For instance, since some of the earliest papers, quite unusually for III-V semiconductors, the semicore 3$`d`$ electrons of Ga were found to behave as valence electrons and to be essential to describe accurately structural properties.

A major source of uncertainty, both technical and ideological in nature, in density-functional theory (DFT) calculations is the choice of the exchange-correlation functional. While LDA is used most commonly, the generalized gradient approximation, or GGA, has become a close competitor in recent years. In this work, we study the effects of using either LDA or GGA in the prediction of the properties of III-V nitrides. Similar calculations have been performed only once previously, and were concerned with structural and cohesive properties. In this paper, we add several new aspects to this theme. First, we use ultrasoft pseudopotentials, which should in principle improve over norm-conserving potentials. Second, we carefully calculate formation enthalpies, which are the cornerstone of predictions on non-stoichiometric systems relevant to surface reconstruction and impurity solubility. This calculation requires us to study the metallic phases of Al, Ga, and In, the N2 molecule, and solid nitrogen (a molecular solid comprising N2 dimers on an hcp lattice). Third, we evaluate the spontaneous polarization and the piezoelectric constants of the wurtzite phase  in both the GGA and LDA. We find that these quantities are moderately affected by the choice of exchange-correlation, unlike most others properties. Fourth, we evaluate a subset of the elastic constants in LDA and GGA.

The calculations have been done using VASP (Vienna Ab-initio Simulation Package), which implements the DFT scheme within both the LDA and GGA approximations: we adopted the well established PW91 version of the GGA, and Ceperley-Alder LDA. Ultrasoft pseudopotentials  describe the electron-ion interaction. As usual, the potentials provided with VASP are generated for the free atom using the appropriate (LDA or GGA) functional. The pseudopotentials for Ga and In include respectively the semicore 3$`d`$ and 4$`d`$ states in the valence. A plane wave basis is used to expand the wave-functions. We use a cut off of 350 eV, which is sufficient to fully converge all properties of relevance. For k-space summation, we use at least a Monkhorst-Pack (888) grid, except for the N2 molecule. Lattice constants and internal parameters are calculated using standard total energy calculations. Polarizations are obtained using the Berry phase approach as in previous work. Cohesive energies are calculated relative to spin-polarized free atoms. The formation enthalpies $`\mathrm{\Delta }H_{\mathrm{XN}}`$ per atom pair of the XN crystals are calculated as

$$\mathrm{\Delta }H_{\mathrm{XN}}=E_{\mathrm{XN}}E_\mathrm{X}E_\mathrm{N},$$
(1)
where $`E_{\mathrm{XN}}`$ is the total energy per atom pair of the compound XN, $`E_\mathrm{X}`$ the energy per atom of bulk X = Al, Ga, and In, and $`E_\mathrm{N}`$ is the energy per N atom in the N2 dimer or the condensed N2 phase.

## II Parent species

### A Nitrogen: molecule and solid

The nitrogen dimer is studied in artificial periodic conditions in a cubic box of side 10 Å, using the $`\mathrm{\Gamma }`$ point for k-summation. The results, listed in Table I, agree well with other LDA and GGA calculations. GGA shows an overall better agreement with experiment. The binding energy is evaluated including the spin-polarization energy of the N atom (–2.89 eV), calculated with a local-spin density all-electron scalar-relativistic atomic code.

Solid nitrogen is a condensate of N2 molecules. We consider the stable phase, with vertically-oriented N2 molecules centered at the lattice points of a close packed hexagonal lattice. The (888) grid is used for k-space summation. We compare our results with experimental data from Ref.  in Table II. From the data in Tables I and II, the binding energy per molecule in the condensed phase is 0.328 eV in the LDA and 0.143 eV in the GGA. While performing well as to the in-plane lattice constant (about $`\pm `$0.5% relative deviation), both functionals fail to some extent with the axial lattice parameter: LDA underestimates it strongly ($``$20%) and GGA overestimates it ($``$9%). The vertical center-to-center intermolecular distances are 3.33 Å experimentally, 3.64 Å in GGA, and 2.68 Å in LDA. This system is indeed a severe test for both functionals because of its weak dipolar binding. GGA performs slightly better, as expected. The binding of the N2 system, already extremely large in reality, is overestimated appreciably in both approaches.

### B Bulk Al, Ga, and In

Metallic Al, Ga and In are a necessary ingredient to calculate formation enthalpies. Al is a good free electron metal, and has the fcc structure. Ga is a mixed-bonding marginal metal (see e.g. Ref. ). At ambient conditions, its stable phase is a dimerized structure known as $`\alpha `$-Ga, a face-centered orthorombic lattice with crystallographic vectors $`𝐚_\mathrm{𝟏}=a\widehat{𝐱}`$, $`𝐚_\mathrm{𝟐}=\frac{1}{2}(b\widehat{𝐲}+c\widehat{𝐳})`$, $`𝐚_\mathrm{𝟑}=\frac{1}{2}(b\widehat{𝐲}+c\widehat{𝐳})`$ and eight atoms per primitive cell, whose positions are defined by two additional internal parameters $`u`$ and $`v`$. Indium crystallizes in the monoatomic body-centered tetragonal lattice, with lattice constants $`a`$ and $`c`$, and primitive vectors $`𝐚_\mathrm{𝟏}=a\widehat{𝐱}`$, $`𝐚_\mathrm{𝟐}=a\widehat{𝐲}`$, $`𝐚_\mathrm{𝟑}=\frac{1}{2}(a\widehat{𝐱}+a\widehat{𝐲}+c\widehat{𝐳})`$.

We report our results for Al in Table III, for Ga in Table IV, and for In in Table V. In these calculations we use a cutoff of 350 eV, an (888) k-space mesh for Al and In, and a (12,12,12) mesh for Ga. The cohesive energy includes the atomic spin-polarization energy (–0.136 eV for Al, –0.134 eV for Ga, and –0.117 eV for In). As usual GGA improves somewhat the lattice constant and binding energy. For Ga, both approaches are off by about the same amount in opposite directions for $`a`$. In both cases, axial ratios and internal parameters are excellent. Our LDA results improve somewhat over those of Ref. , presumably because of the explicit treatment of 3$`d`$ electrons. For In, LDA and GGA are again off the mark by equal and opposite amounts for $`a`$. The LDA axial ratio is slightly better than GGA’s. In short, the usual trend is obtained of expanded and softer lattice as produced by GGA compared to LDA. If one is forced to choose, GGA generally performs better, especially in terms of cohesive energies. In any case, the deviations typically are below $`\pm `$ 1%, so both approaches are quite legitimate.

## III The nitrides

Binary III-V nitrides occur in nature in the wurtzite structure (the $`\beta `$ phase). Zinc-blende nitrides (the $`\alpha `$ phase) have a slightly higher energy. It is possible to grow epitaxially, e.g., $`\alpha `$GaN on cubic substrates. We first analyze zinc-blende (Sec. III A), then wurtzite (Sec. III B). Our results are compared with those of Ref. , where numerous other theoretical values are provided.

### A Zinc-blende AlN, GaN, InN

For zinc-blende nitrides we used the usual 350 eV cutoff and (888) k-grid. To estimate the cohesive energy, we use the atomic spin-polarizations indicated previously. Our results are reported in Tables VI, VII, and VIII, for AlN, GaN, and InN respectively. The results confirm the by now usual behavior of GGA vs LDA, consisting in a softening of the lattice, which improves lattice constant and binding energy, but worsens slightly the bulk modulus. Comparing the cohesive energy with that of the wurtzite phase as discussed below, we find that zinc-blende is disfavored over wurtzite.

### B Wurtzite AlN, GaN, InN

Wurtzite is a hexagonal close-packed lattice, comprising vertically-oriented X-N units at the lattice sites. The basal lattice parameter is $`a`$, the axial lattice parameter is $`c`$. The interatomic distance in the basic unit is described by an internal parameter $`u`$ expressed in units of the axial ratio $`c/a`$. The ideal (i.e. for packed hard spheres) values of the axial ratio and internal parameter are respectively $`c/a`$=$`\sqrt{8/3}`$ and $`u=3/8`$. The crystallographic vectors of wurtzite are a=$`a`$ (1/2, $`\sqrt{3}`$/2, 0), b=$`a`$ (1/2, $`\sqrt{3}`$/2, 0), and c=$`a`$ (0, 0, $`c/a`$). The cartesian coordinates of the basis atoms are (0, 0, 0), (0, 0, $`uc`$), $`a`$ (1/2, $`\sqrt{3}/6`$, $`c/2a`$), and $`a`$ (1/2, $`\sqrt{3}/6`$, \[$`u`$+1/2\] $`c/a`$).

Our results are reported in Tables IX, X, and XI, for AlN, GaN, and InN respectively. For comparison, experimental data, and the results of Ref.  are also listed. As to structure, in all cases both the axial ratio and the internal parameter are non-ideal. Deviation from ideality increases from GaN to InN to AlN. As usual GGA improves considerably lattice constant and binding energy, at the cost of a slight overestimate of the axial ratio. The internal parameter $`u`$ (alias the axial bond length) is well reproduced in all the various combination of materials and approximations. The present GGA calculations produce lattice constants and internal parameters with maximum deviations from experiment below 0.3 % for AlN, 0.9 % for GaN, and 1.7 % for InN (+1.3% for $`a`$ and +1.7% for $`c`$). In this respect, these are probably the best DFT pseudopotential results so far for these materials. The improvement over previous GGA results is to be attributed to the use of ultrasoft, multiprojector pseudopotentials. By the same token, it is quite likely that all-electron calculations using the same GGA parameterization may improve the agreement further, especially for InN.

Calculated cohesive energies overestimate, as usual, the experimental value. GGA corrects in part the LDA overbinding, and exhibits better agreement. Comparing the cohesive energies of the zinc-blende and wurtzite phases, as already mentioned, we find wurtzite to be energetically favored over zincblende. The predicted difference per atom pair between the two phases is 189 meV (LDA) and 164 meV (GGA) for AlN, 17 meV (LDA) and 16 meV (GGA) for GaN, 17 meV (LDA) and 15 meV (GGA) for InN.

Good results are also achieved for the formation enthalpies. These were obtained using the energy per N atom in the solid-N2 phase: if the N2 molecule is assumed as reference instead, one half of the binding energy of solid-N2 (i.e. 0.164 eV in LDA, and 0.071 eV in GGA) must be added to the values in the Tables. The reported values are referred to an atom pair. The available formation enthalpy measurements for the nitrides are not very recent, and their spread is considerable (this is presumably also the case for cohesive energies, which are measured as heats of vaporization). The calculated GGA formation enthalpies are in general agreement with experiment for AlN and GaN. For InN, GGA overcorrects the LDA overbinding and gives a positive value. This problem is due to InN itself, and not to In or N parent phases: indeed, quite unusually, the calculated cohesive energy underestimates the experimental value. We are not aware of other formation enthalpy calculations for InN. The issue is open to further investigation, especially by all-electron methods.

In Table XII, we report for each of the nitrides the spontaneous polarization in the equilibrium structure, the dynamical effective charges, the piezoelectric constants, and a subset of elastic constants relevant to symmetry-conserving strains. The reason for collecting these data in one Table is that they provide an almost self-contained set of input data for the simulation of nanostructures made of wurtzite nitrides. The only additional data needed are the static dielectric constants, which were reported elsewhere. In the last column we report the proper piezoelectric constant $`e_{31}^\mathrm{p}`$. As discussed recently, this value should be compared with experiments involving current flow across the sample, whereas the “improper” constant $`e_{31}`$ is relevant to systems in depolarizing fields such as nitride nanostructures.

It is not infrequent to hear the incorrect statement that the spontaneous polarization is non vanishing in wurtzite because of structural non-ideality. In actual fact, a non-vanishing polarization is allowed on symmetry grounds  in the ideal wurtzite structure as well. Indeed, we find that the calculated Berry-phase polarization in the ideal structure is indeed non-zero: –0.032 C/m2 in AlN, –0.018 C/m2 in GaN, and –0.017 C/m2 in InN. These values are smaller (by a factor of 2 to 3) than the actual ones for non-ideal structures (Table XII). This confirms the intuitive idea that non-ideality, and especially changes in $`u`$, can increase polarization substantially, and indicates that an accurate determination of the structure is mandatory to obtain reliable polarization values.

Theoretical predictions on polarization properties were shown to compare quite favorably with experimental evidences in various papers (see e.g. Refs. , , and ). It should be noted, however, that the link between polarization and the observed quantities, typically optical shifts or densities of mobile charge, is rather indirect and affected by uncertainties due to issues of nanostructure design, material quality, and reverse modeling. Thus, comparison with experiment does not yet allow a clear-cut evaluation of the performance of LDA vs GGA. The recently reported non-linear behavior of the polarization in nitride alloys is an additional source of uncertainty.

The LDA elastic constants are in fair agreement with those of Wright. The GGA constants are smaller, as is to be expected given the general tendency of GGA to produce a softer lattice. According to elasticity theory, the axial strain induced in wurtzite by an in-plane (e.g. epitaxial) strain $`ϵ_1`$ is $`ϵ_3=2ϵ_1C_{31}/C_{33}=Rϵ_1`$. The quantity $`R`$ is thus relevant to epitaxial nitride systems, and it is reported in Table XII. Several experimental data for the elastic constants and $`R`$ are compiled in Ref. . The considerable spread of those data does not allow a definite conclusion about whether GGA produces a systematically improved agreement with experiment over LDA in this respect.

## IV Summary

In conclusion, GGA and LDA calculations for III-V nitrides suggest an overall improvement of the predicted properties in the former approximation. In particular, the structural parameters are extremely accurate, with deviations from experiment below 0.3 % for AlN, 0.9 % for GaN, and 1.7 % for InN. Cohesive energies and formation enthalpies are in fair to excellent agreement with experiment; the only clear-cut failure (in the GGA approximation) is the positive formation enthalpy of InN. Elastic properties follow the expected trends of GGA vs LDA behavior; due to uncertainties in the experimental data, comparison with experiment does not provide definite support to one or the other approximation. Polarization properties are moderately sensitive to the exchange-correlation functional, as long as the latter predicts the correct structure (especially, the correct internal parameter $`u`$). For these properties too, comparison with experiment is indirect and affected by many sources of uncertainty, and does not support one or the other approach. Concerning the cohesion and structure of parent species (N2, Ga, Al, In), only in the case of condensed N2 do we find major discrepancies with experiment. In the light of the present results, our conclusion is that the GGA approximation should be preferred in density-functional studies of III-V nitrides. Of course, the choice of one or the other approximation may depend on the specific problem being addressed.

### Acknowledgements

We thank Dr. A. Bosin for atomic calculations. Work at Cagliari University is supported in part by MURST–Cofin99, and by INFM Parallel Computing Initiative. VF thanks the Alexander von Humboldt-Stiftung for support of his stay at the Walter Schottky Institut, and O. Ambacher for pointing out recent and accurate structural data.


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# 1 Photon selfenergy diagram accounting for a ϕ and a particle-hole in the intermediate states.

## 1 Acknowledgments

We would like to acknowledge useful discussions with V. Burkert and D. Tedeschi. This work is partly supported by DGICYT contracts no. PB 96-0753 and PB98-1247 and by the EEC-TMR Program Contract no. ERBFMRX-CT98-0169.