摘要
基于第一性原理的方法计算了含Si空位缺陷Ca2Si的几何结构、能带结构、电子态密度及光学性质。计算结果表明,Si空位缺陷出现使Ca2Si的晶胞体积增大,带隙变宽,导电类型为n型,静态介电常数、反射率增大,介电函数虚部ε2、吸收系数向低能方向移动。
The geometry structure,band structure,density of states and optical properties in Ca2Si containing Si vacancy defects were calculated by the first-principles method.The calculation results show that the Si vacancy defect increases the volume of Ca2Si,widens the band gap,and the conductivity type is n-type.The static dielectric constant and reflectivity are increased,andε2 and absorption coefficient are moved toward the low energy direction.
作者
邓永荣
陈秋琳
骆远征
闫万珺
DENG Yongrong;CHEN Qiulin;LUO Yuanzheng;YAN Wanjun(College of Electronic and Information Engineering,Anshun University,Anshun ,Guizhou,561000,CHN;College of Mathematics Science college,Anshun University,Anshun,Guizhou,561000,CHN)
出处
《固体电子学研究与进展》
CAS
北大核心
2019年第4期278-281,共4页
Research & Progress of SSE
基金
贵州省教育厅创新群体重大研究项目(黔教合KY字048号)
安顺学院创新团队资助课题(2015PT02号)
安顺学院材料模拟与计算重点实验室(Asxyxkpt 201803)
