Nd掺杂Mg2Si电子结构和光学性质的第一性原理研究

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (5): 825-830.

Nd掺杂Mg₂Si电子结构和光学性质的第一性原理研究

李阳军¹, 杨昆², 周庭艳¹, 吴波¹

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

收稿日期:2021-01-19 出版日期:2021-05-15 发布日期:2021-06-15
通讯作者: 吴波,博士,教授。E-mail:41787559@qq.com
作者简介:李阳军(1985—),女,湖南省人,实验师。E-mail:470397592@qq.com
基金资助:
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)

First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg₂Si

LI Yangjun¹, YANG Kun², ZHOU Tingyan¹, WU Bo¹

1. School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China;
2. School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China

Received:2021-01-19 Online:2021-05-15 Published:2021-06-15

摘要/Abstract

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Mg₂Si以及Nd掺杂Mg₂Si的能带结构、态密度和光学性质。计算结果表明: Nd掺杂Mg₂Si后,Mg₂Si禁带宽度从0.290 eV降低到0 eV,导电性能提升;未掺杂的Mg₂Si,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Mg₂Si对能量为0.2 eV的光子就开始吸收,大大改善了Mg₂Si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Mg₂Si对光的穿透率增大。计算结果为Mg₂Si材料在光电器件方面的应用提供了理论依据。

关键词: Mg₂Si, 第一性原理, 掺杂, 电子结构, 光学性质

Abstract: The energy band structure, density of states and optical properties of undoped Mg₂Si and Nd-doped Mg₂Si were investigated by the first-principles pseudopotential plane wave method based on density functional theory. The results show that after doping Mg₂Si, the band gap of Mg₂Si decreases from 0.290 eV to 0 eV, the conductivity improves. Undoped Mg₂Si begins to have absorption ability when photon energy is greater than 0.9 eV, while Nd-doped Mg₂Si 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 Mg₂Si decrease, which indicates that the light transmittance of doped Mg₂Si increases. The calculated results provide a theoretical basis for the application of Mg₂Si materials in optoelectronic devices.

Key words: Mg₂Si, first-principle, doping, electronic structure, optical property

中图分类号:

O734

李阳军, 杨昆, 周庭艳, 吴波. Nd掺杂Mg₂Si电子结构和光学性质的第一性原理研究[J]. 人工晶体学报, 2021, 50(5): 825-830.

LI Yangjun, YANG Kun, ZHOU Tingyan, WU Bo. First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg₂Si[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 825-830.

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Nd掺杂Mg₂Si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 Mg₂Si

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