The European Physical Journal B - Condensed Matter and Complex Systems

, Volume 44, Issue 2, pp 203–207

Energetic and electronic structure of BC2N compounds

Solid and Condensed State Physics

DOI: 10.1140/epjb/e2005-00115-6

Cite this article as:
Azevedo, S. Eur. Phys. J. B (2005) 44: 203. doi:10.1140/epjb/e2005-00115-6


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.

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Authors and Affiliations

  1. 1.Departamento de FísicaUniversidade Estadual de Feira de Santana km-03Feira de SantanaBrazil