铋碲掺杂对锗光学性质影响的第一性原理研究  

First-principles studies effect of Bi,Te doped on the optional properties of the Ge

作　　者：乔治 温淑敏[1] 张团龙 QIAO Zhi;WEN Shu-Min;ZHANG Tuan-Long(School of Science,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学理学院,呼和浩特010051

出　　处：《原子与分子物理学报》2022年第1期115-121,共7页Journal of Atomic and Molecular Physics

基　　金：内蒙古工业大学大学生创新实验计划项目(2019093017);内蒙古自治区自然科学基金(2018MS01013)。

摘　　要：采用密度泛函理论框架下的第一性原理平面波赝势方法研究了Bi、Te掺杂对Ge光学性质的影响.结果表明:(1)Bi单掺使介电函数虚部、吸收率、光电导率实部峰值变大且向低能方向移动;介电函数实部变小且向低能方向移动;(2)Te单掺使介电函数实部、虚部、吸收率、电导率实部峰值变小且向低能方向移动;(3)所有掺杂体系的静态介电常数都变大.这些结果为研制高性能光电器件用新型功能材料提供了理论依据.The effect of Bi and Te doping on the optical properties of Ge was studied by Ab-initio calculations based on density-functional theory.Results showed that the Bi doping made the peak of the imaginary part of the dielectric function,absorption and the real part of conductivity increase and move to low energy,and made the peak of the real part of dielectric function and refractive index decrease and move to low energy.The Te doping made the peak of the real and imaginary part of dielectric function,absorption and conductivity decrease and move to the low energy.Both Bi and Te doping made the static dielectric Constant decrease.These results provide theoretical foundation for developing new functional materials used to high performance photoelectric devices.

关 键 词：锗铋碲 光学性质 第一性原理 

分 类 号：O472[理学—半导体物理]