Title of article
First-principle studies of structural and electronic properties of layered B3C10N3
Author/Authors
Li، نويسنده , , Dongxu and Yu، نويسنده , , Dongli and Huang، نويسنده , , Quan and He، نويسنده , , Julong and Xu، نويسنده , , Bo and Liu، نويسنده , , Zhongyuan and Tian، نويسنده , , Yongjun، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
4
From page
621
To page
624
Abstract
The 32 possible kinds of B3C10N3 monolayer were built following the constraints derived from previous experiments. Conducting and semiconducting monolayer were found after geometry optimization by local density approximation (LDA) in CASTEP. By stacking monolayer with relatively lower energies in AB sequence, different B3C10N3 layer structures were built. According to the calculation results, structural and electronic properties for two typical structures, conducting and semiconducting B3C10N3 were investigated.
Keywords
electronic properties , First-principle calculation , Layered B–C–N compound
Journal title
Computational Materials Science
Serial Year
2010
Journal title
Computational Materials Science
Record number
1687169
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