Nd掺杂Mg_(2)Si电子结构和光学性质的第一性原理研究  

First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg_(2)Si

作　　者：李阳军 杨昆 周庭艳 吴波 LI Yangjun;YANG Kun;ZHOU Tingyan;WU Bo(School of Physics and Electronic Science,Zunyi Normal University,Zunyi 563006,China;School of Physics and Electronic Science,Guizhou Normal University,Guiyang 550001,China)

机构地区：[1]遵义师范学院物理与电子科学学院,遵义563006 [2]贵州师范大学物理与电子科学学院,贵阳550001

出　　处：《人工晶体学报》2021年第5期825-830,共6页Journal of Synthetic Crystals

基　　金：贵州省教育厅青年人才成长项目(黔教合KY字〔2020〕097);贵州省区域内一流建设学科物理学(黔教XKTJ〔2020〕21号)。

摘　　要：采用基于密度泛函理论的第一性原理赝势平面波方法,探究了未掺杂Mg_(2)Si以及Nd掺杂Mg_(2)Si的能带结构、态密度和光学性质。计算结果表明:Nd掺杂Mg_(2)Si后,Mg_(2)Si禁带宽度从0.290 eV降低到0 eV,导电性能提升;未掺杂的Mg_(2)Si,当光子能量大于0.9 eV时,才开始慢慢具备吸收能力,掺杂Nd之后的Mg_(2)Si对能量为0.2 eV的光子就开始吸收,大大改善了Mg_(2)Si对红外光电子的吸收。掺杂后的光吸收系数和反射率都变小,表明掺杂后的Mg_(2)Si对光的穿透率增大。计算结果为Mg_(2)Si材料在光电器件方面的应用提供了理论依据。The energy band structure,density of states and optical properties of undoped Mg_(2)Si and Nd-doped Mg_(2)Si were investigated by the first-principles pseudopotential plane wave method based on density functional theory.The results show that after doping Mg_(2)Si,the band gap of Mg_(2)Si decreases from 0.290 eV to 0 eV,the conductivity improves.Undoped Mg_(2)Si begins to have absorption ability when photon energy is greater than 0.9 eV,while Nd-doped Mg_(2)Si begins to absorb photons with energy of 0.2 eV,the absorption of infrared electrons is improved after doping.The absorption coefficient and reflectivity of doped Mg_(2)Si decrease,which indicates that the light transmittance of doped Mg_(2)Si increases.The calculated results provide a theoretical basis for the application of Mg_(2)Si materials in optoelectronic devices.

关 键 词：Mg_(2)Si 第一性原理 掺杂 电子结构 光学性质 

分 类 号：O734[理学—晶体学]