摘要
采用密度泛函计算方法,研究了二维单层硅Si6H4Ph2的稳定性及其电子结构.通过对纯硅纳米片Si6、加氢钝化的硅纳米片Si6H6以及添加苯基钝化的硅纳米片Si6H4Ph2对比研究,揭示了Si6H4Ph2的稳定性机理.通过电子结构研究,发现Si6H4Ph2与Si6H6类似,显示间接带隙半导体性质.
The stability and electronic structure of Si6H4Ph2 are investigated by a comparative study of pure silicon nanosheet Si6, hydrogen- passivated silicon nanosheet Si6H6 and phenyl-passivated silicon nanosheet Si6HaPh2 using density functional calculations. The mechanism on the stability of Si6H4Ph2 is elucidated. In addition, by examining the electronic structures of Si6H6 and Si6H4Ph2, we find the they both behave like an indirect gap semiconductor with a quite large gap.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2012年第24期437-442,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10974096
11004107)
高等学校博士学科点专项科研基金(批准号:20103219110032
20113219110032)资助的课题~~
关键词
单层硅Si6H4Ph2
稳定性
电子结构
密度泛函
single layer Si6HaPh2, stability, electronic structure, density functional calculations
