不同浓度Y掺杂CdS光电性质的第一性原理研究  

First Principle Study on Photoelectric Properties for Y Doped with Different Concentrations of CdS

作　　者：张春红[1] 张忠政[1] 邓永荣[1] 

机构地区：[1]安顺学院航空电子电气与信息网络工程中心,贵州安顺561000

出　　处：《安顺学院学报》2017年第5期116-119,共4页Journal of Anshun University

基　　金：贵州省教育厅优秀科技创新人才奖励计划项目"稀土掺杂光电材料CdS的理论研究"(黔教合KY字(2014)254号);贵州省教育厅创新群体重大研究项目"环境友好半导体光电子材料掺杂改性数据库的构建"(黔教合KY字[2016]048号);贵州省高技术产业发展专项资金资助项目"安顺学院电子材料掺杂应用服务平台"(黔发改高技(2016)1346号);安顺学院2015年度科研平台项目"材料模拟与计算创新团队"(项目编号:2015PT02)的阶段性成果

摘　　要：本文利用第一性原理赝势平面波方法计算分析了不同浓度稀土Y掺杂CdS的光电性质。计算结果表明:不同浓度的稀土Y掺杂后,CdS的晶体结构发生了改变,晶格常数及晶胞体积随掺杂浓度的增加而增大,能带明显增多、变密,价带和导带均明显向下移动,费米能级进入导带中,导电类型变为n型的直接带隙半导体且带隙有所展宽。随着稀土Y浓度的增加,CdS的静态介电常数、反射率峰值及能量损失函数峰值明显减小,吸收系数峰值明显增大。以上结果可为充分开发和利用稀土掺杂CdS材料调制其光电性质的研究提供理论依据。By using the first principle pseudo-potential plane-wave method,the photoelectric properties for Y doped with different concentrations of CdS are calculated and analyzed.The calculation results show that：with Y increase of the doping concentration,the crystal structure of CdS has changed,the lattice constants and volume increase.The number of energy bands increases and becomes dense obviously.The valence band and conduction band move downward obviously,the Fermi energy moves to conduction bands,the conductivity type changes into n-type.The band structure is direct semiconductor and the band gap widens.For Y doped with different concentrations of CdS,the static dielectric constant,the peak of reflectivity and loss function decrease significantly,and the absorption coefficient increase significantly.The above results can provide a theoretical basis for the full development and utilization of rare earth doped CdS materials to modulate their photoelectric properties.

关 键 词：光电材料 CDS 掺杂 第一性原理 

分 类 号：O474[理学—半导体物理]