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
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.
PACS: 71.20.Tx – Fullerenes and related materials; intercalation compounds / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 81.05.Zx – New materials: theory, design, and fabrication
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
