Eur. Phys. J. B 44, 203-207 (2005)
https://doi.org/10.1140/epjb/e2005-00115-6

Energetic and electronic structure of BC₂N compounds

Departamento de Física, Universidade Estadual de Feira de Santana km-03, Br-116 Norte, 44031-460, Feira de Santana, Ba, Brazil

Corresponding author: ^a sazevedo@uefs.br

Received: 15 October 2004
Revised: 4 February 2005
Published online: 20 April 2005

Abstract

The stability and electronic structure of BC₂N compounds are studied using first-principle calculations. The investigated structures have the topology of graphite layers with either carbon, nitrogen or boron atoms at each site. The calculations show that stabler structures are obtained by increasing the number of C-C and B-N bonds. On the other hand, less stable structures result from increasing the number of N-N and B-B bonds. The energy gap of the stablest compounds varies from 0.0 to 1.62 eV, depending on the distribution of B, C, and N atoms in the unit cell. The electronic properties of BC₂N layered materials strongly depend on their atomic arrangements. The observed changes in energy gaps do not simply follow a symmetry-based argument proposed earlier.