MODELING PARAMETERS OF INTERFACES BETWEEN GRAPHENE AND HEXAGONAL BORON NITRIDE
In this work, the modeling of the graphene strip structure with attached nitrogen and boron atoms at different boundaries of the strip and in different positions at the boundary is conducted. Quantumchemical modeling of the formation of simple and resonant groups on a solid substrate is carried out using the HyperChem program 8.0. The energies of the simulated systems are calculated by the methods of molecular mechanics and Monte Carlo. As a result, two boundaries of graphene of the "zigzag" type and two boundaries of the "armchair" type, located perpendicularly, are obtained. The bonds with hydrogen atoms are added to the carbon atoms located on the boundary. Minimal energy is possessed by graphene systems with attached nitrogen and boron atoms, and in the case of nitrogen the energy of the system is less than in the case of boron. A promising graphene element for electronics can be a strip whose lateral boundaries have a configuration more or less similar to the "armchair", with short sides having the zigzag boundary. Accordingly, the direction of carrier propagation in the graphene active layer is desirable in the direction parallel to "armchair" boundaries. It is shown that in the technological conditions, in the presence of nitrogen and boron atoms in the environment, the growth of boron nitride will occur predominantly at the "armchair" boundary with addition of nitrogen atoms. To use graphene strips as active layers of nanoelectronics, it is desirable to use strips with the long side, having the "armchair" boundary with an appropriate direction of current carriers along these boundaries.