Electronic Properties of Group III-a Nitride Sheets by Molecular Simulation

Abstract

We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The exchange and correlations potential energies are treated in the generalized gradient approximation (GGA), and the local density approximation within the parameterization of Perdew-Wang and Perdew-Burke-Ernzerhof (PWC, PBE) and the doubly polarized atomic base (DNP). The chemical potential, hardness and electrophilicy index, as well as bond length are reported. The bond length of the structures is similar to the bulk. The gap between the HOMO and LUMO decreases from BN (5.18eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN.