稀土Er掺杂β-FeSi_2光电特性研究  

Study on photoelectric properties of β-FeSi_2 doped with Er

作　　者：张春红[1] 张忠政[1] 闫万珺[1] 周士芸[1] 邓永荣[1] 桂放[1] ZHANG Chun-Hong ZHANG Zhong-Zheng YAN Wan-Jun ZHOU Shi-Yun DENG Yong-Rong GUI Fang(Engineering Center of Avionics Electrical and Information Network, Anshun University, Anshun 561000, China)

机构地区：[1]安顺学院航空电子电气与信息网络工程中心,安顺561000

出　　处：《四川大学学报（自然科学版）》2016年第6期1335-1339,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：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资金资助项目[黔科合J字LKA(2012)15号];贵州省教育厅优秀科技创新人才奖励计划项目[黔教合KY字(2014)254号];贵州省教育厅2011市州地普通本科高校教育质量提升项目[黔高教发KY(2011)278号];贵州省高等学校航空电子电气与信息网络工程中心资助课题;安顺学院2015年度科研平台项目(2015PT02)

摘　　要：采用第一性原理的赝势平面波方法对β-FeSi_2掺杂稀土元素铒(Er)的光电特性进行了计算与分析.计算结果表明:Er掺杂后,β-FeSi_2晶胞体积变大,且Er掺杂后更倾向于置换FeII的Fe原子.对能带结构分析可知,掺入Er后费米能级附近的能带结构变得平缓,Er置换Fe导致费米能级向下移入价带中,带隙明显变窄.掺杂Er原子明显提高了静态介电常数,降低了吸收系数峰值,说明Er掺杂后材料的光电特性发生了变化.By using plane wave pseudopotential method based on the first principles, the optoelectronic properties of β-FeSi2 doped with Er are calculated and analyzed. The calculation results show that. after Er doped, the cell volume increases, and Er tends to replace the FeII atom. The band structure after in- corporation of Er near the Fermi level becomes smoothly, and the Fermi level moves down into the va- lence band, the band gap narrows significantly. The static dielectric constant improves significantly, but the peak of absorption coefficient decreases significantly. These results indicate that the optoelectronic properties of β-FeSi2 change with Er doped.

关 键 词：Β-FESI2 掺杂 第一性原理 能带结构 光学性质 

分 类 号：O474[理学—半导体物理]