人工晶体学报2017，Vol.46Issue(8)：1456-1463,8.
P和Al掺杂立方相Ca2Si电子结构及光学性质的第一性原理计算
First-principle Calculation of Electronic Structure and Optical Properties of P and Al Doped Cubic Ca2Si
摘要
Abstract
Energy band structure and optical properties of cubic Ca2Si and P(Al)-doped Ca2Si have been calculated by density functional theory of the first-principles pseudo potential wave method.The results show that the energy band of cubic Ca2Si is a direct semiconductor with the band gap of 0.55483 eV.The valance bands are mainly compose of Si 3p and Ca 3d 4s, the conduction bands mainly composed of Ca 3d 4s and Si 3p, the static dielectric function is 11.92474, the refractive index is 3.45322.The P-doped cubic Ca2Si is an n-type direct semiconductor with the band gap of 0.42808 eV.The valance bands are mainly compose of Si 3p, P 3p and Ca 3d 4s, the conduction bands mainly composed of Ca 3d, P 3p 3s and Si 3p, the static dielectric function is 7.92698, the refractive index is 2.81549.The Al-doped cubic Ca2Si is an n-type with the band gap of 0.26317 eV.The valance bands are mainly compose of Si 3p, Al 3p and Ca 3d, the conduction bands mainly compose of Ca 3d 4s, Al 3p 3s and Si 3p, the static dielectric function is 17.02409, the refractive index is 4.12603.The reflectivity are decrease and the absorption are increase by P(Al)-doped.The electronic structure and optical properties of Ca2Si is effectively modulate by doped, the results offer theoretical data for the experimental study of the cubic Ca2Si.关键词
电子结构/光学性质/第一性原理/Ca2Si/掺杂Key words
electronic structure/optical property/first-principle/Ca2Si/doped分类
数理科学引用本文复制引用
岑伟富,杨吟野,范梦慧..P和Al掺杂立方相Ca2Si电子结构及光学性质的第一性原理计算[J].人工晶体学报,2017,46(8):1456-1463,8.基金项目
Natural Science Foundation of Guizhou Province Education Department([2015]428) （[2015]428）
Science and Technology Foundation of Guizhou Province, China([2015]7218,LH[2016]7077) （[2015]7218,LH[2016]7077）
Youth Science and Technology Talents Growth Fund Program of Guizhou Province Education Department, China(KY[2016]166) （KY[2016]166）
Innovation Group Major Program of Guizhou Province(KY[2016]029) （KY[2016]029）
