广东石油化工学院学报2016，Vol.26Issue(4)：51-54,58,5.
理论研究应变调控硅纳米管的稳定性和带隙
Theoretical Study on Control of the Stability and Band Gap of Silicon Nanotubes
摘要
Abstract
The stability and band gap of armchair silicon nanotubes under different tensile strain with different chiral parameters are studied by method of SCC - DFTB in this paper .The calculated results show that the formation energy of the silicon nanotubes with different aper-ture is increased ,which means that the stability is reduced with the increase of tensile stress .A significant size effect appears when the ten-sile strain is more than 6% ,and large diameter silicon nanotubes are relatively difficult to be stretched .When tensile strain is less than 4% ,the band gap of silicon nanotubes with different aperture will increase entirely ,and then band gap becomes more narrow with the in-crease of tensile strain ,and finally silicon nanotubes turn into metallic after tensile strain reaches more than 9% .A phase diagram of silicon nanotubes under different sizes and strains is obtained ,which can be referred to the band gap control on preparation of silicon nanotubes with different strain and different aperture in the experiments .关键词
SCC-DFTB/硅纳米管/稳定性/带隙Key words
SCC - DFTB/Silicon nanotubes/Stability/Band gap分类
信息技术与安全科学引用本文复制引用
李治文,赖国霞,魏凡翔,徐祥福,朱伟玲,陈星源,张浩..理论研究应变调控硅纳米管的稳定性和带隙[J].广东石油化工学院学报,2016,26(4):51-54,58,5.基金项目
2015年国家自然科学基金应急管理项目（11547201）；2015年广东省自然科学基金面上项目（2015A030313873）；2015年广东石油化工学院大学生创新创业校级培训计划项目 （）
