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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

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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.

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中图分类号:O474;O881.1

DOI:10.3788/lop55.091601

所属栏目:材料

基金项目:贵州省科学技术厅、安顺市人民政府、安顺学院联合科技基金项目(黔科合LH字[2014]7507)、贵州省教育厅创新群体重大研究项目(黔教合KY字[2016]048号)、安顺学院创新团队资助课题(2015PT02)

收稿日期:2018-01-05

修改稿日期:2018-03-28

网络出版日期:2018-04-02

作者单位    点击查看

邓永荣:安顺学院电子与信息工程学院, 贵州 安顺 561000安顺学院航空电子电气与信息网络工程中心, 贵州 安顺 561000

联系人作者:邓永荣(dyr19870620@163.com)

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引用该论文

Deng Yongrong,Yan Wanjun,Qin Xinmao,Zhang Chunhong,Zhou Shiyun. Electronic Structure and Optical Properties of Rare-Earth Element (La, Y) Doped Ca2Si[J]. Laser & Optoelectronics Progress, 2018, 55(9): 091601

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

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