激光与光电子学进展, 2018, 55 (9): 091601, 网络出版: 2018-09-08
稀土(La, Y)掺杂Ca2Si的电子结构及光学性质
Electronic Structure and Optical Properties of Rare-Earth Element (La, Y) Doped Ca2Si
材料 稀土元素 第一性原理 电子结构 光学特性 materials Ca2Si Ca2Si rare earth element first principles electronic structure optical properties
摘要
基于第一性原理计算了稀土元素La、Y分别掺杂和共掺杂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, La单掺杂和La/Y共掺杂使得Ca2Si晶胞体积增大, 带隙变窄, 而Y掺杂后晶胞体积减小, 带隙变宽。La、Y单掺杂和共掺杂后费米能级进入导带, Ca2Si变为n型半导体, Ca2Si的介电函数、消光系数和吸收边均向低能方向移动, 折射率和反射率均增大。
Abstract
The geometric structure, energy band structure, density of electronic state, and optical properties of rare-earth elements La, Y single-doped and co-doped Ca2Si are calculated by the first principles. The calculation results show that, the La single doping and La/Y codoping make the cell volume of Ca2Si increase and the bandgap become narrow, while the Y doping does make the cell volume decrease and the bandgap become wide. After the La, Y single doping and codoping, the Fermi level enters the conduction band, and Ca2Si becomes an n-type semiconductor, and the dielectric function, extinction coefficient, and absorption edge of Ca2Si all move towards the low energy direction, and both the refractivity and reflectivity increase.
邓永荣. 稀土(La, Y)掺杂Ca2Si的电子结构及光学性质[J]. 激光与光电子学进展, 2018, 55(9): 091601. 邓永荣. Electronic Structure and Optical Properties of Rare-Earth Element (La, Y) Doped Ca2Si[J]. Laser & Optoelectronics Progress, 2018, 55(9): 091601.