Energetic and electronic structure of BC2N compounds

被引:39
作者
Azevedo, S [1 ]
机构
[1] Univ Estadual Feira de Santana, Dept Fis, BR-44031460 Feira De Santana, BA, Brazil
关键词
D O I
10.1140/epjb/e2005-00115-6
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
引用
收藏
页码:203 / 207
页数:5
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