物理学报2011，Vol.60Issue(12)：524-531,8.
二维BC2N薄片的结构稳定性和电子性质
The structural stability and electronic properties of monolayer BC2 N
摘要
Abstract
The structural stability and the electronic properties of two-dimensional monolayer BC2N are studied by employing the first principles method based on the density functional theory.16 polymorphic structures of monolayer BC2N are calculated.Analysis of the 16 band structures suggests that the structure with the highest symmetry is of a semimetal which is the same as graphene.All the other structures are of semiconductors with different band gaps,of which the most stable structure is of semiconductor with a direct gap of 1.63 eV.Based on the deformation charge density and the Bader analysis,the bonds C—C,C—N,C—B,and B—N in the most stable monolayer BC2N are mainly covalent,however,they present also significant ionic behaviors.Exerting a stress on the monolayer BC2N sheet changes the band gap,showing that the band gap increases during the compression while decreases during the stretch,and the system keeps a direct semiconductor.关键词
BC2N/单层原子薄片/电子结构/从头计算Key words
BC2N/monolayer atomic sheet/electronic structures/ab initio calculations分类
化学化工引用本文复制引用
高潭华,吴顺情,胡春华,朱梓忠..二维BC2N薄片的结构稳定性和电子性质[J].物理学报,2011,60(12):524-531,8.基金项目
国家自然科学基金（批准号：11004165）资助的课题 （）
