P和As掺杂Mn4Si7第一性原理计算

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (2): 273-277.

P和As掺杂Mn₄Si₇第一性原理计算

钟义, 张晋敏, 王立, 贺腾, 肖清泉, 谢泉

贵州大学大数据与信息工程学院,新型光电子材料与技术研究所,贵阳 550025

收稿日期:2020-11-26 发布日期:2021-03-24
通讯作者: 张晋敏,博士,教授。E-mail:jmzhang@gzu.edu.cn
作者简介:钟义(1994—),男,湖南省人,硕士研究生。E-mail:1752964328@qq.com
基金资助:
国家自然科学基金(61264004);贵州省科学技术基金(黔科合基础1028);贵州大学研究生重点课程(贵大研026);贵州省高层次创新型人才培养项目(黔科合人才4015);贵州省留学回国人员科技活动择优资助项目 (黔人项目资助合同09)

First-Principles Calculations of P and As Doped Mn₄Si₇

ZHONG Yi, ZHANG Jinmin, WANG Li, HE Teng, XIAO Qingquan, XIE Quan

Institute of New Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Received:2020-11-26 Published:2021-03-24

摘要/Abstract

摘要： 采用第一性原理计算方法,对本征Mn₄Si₇以及P和As掺杂的Mn₄Si₇的电子结构和光学性质进行计算解析。计算结果表明本征Mn₄Si₇是带隙值为0.810 eV的间接带隙半导体材料,P掺杂Mn₄Si₇的带隙值增大为0.839 eV,As掺杂Mn₄Si₇的带隙值减小为0.752 eV。掺杂使得Mn₄Si₇的能带结构和态密度向低能方向移动,同时使得介电函数的实数部分在低能区明显增大,虚数部分几乎全部区域增加且8 eV以后趋向于零。此外掺杂还增加了高能区的消光系数、吸收系数、反射系数以及光电导率,明显改善了Mn₄Si₇的光学性质。

关键词: 第一性原理, Mn₄Si₇, 掺杂, 能带结构, 态密度, 光学性质

Abstract: The electronic structure and optical properties of intrinsic and P, As doped Mn₄Si₇ were calculated with the fisrt-principles calculation method. The result shows that the intrinsic Mn₄Si₇ is an indirect semiconductor material with a gap of 0.810 eV, the P doped Mn₄Si₇ band gap increases to 0.839 eV, and the As doped Mn₄Si₇ band gap decreases to 0.752 eV. Doping causes a shift to the low energy region, and causes an increase of the real part of dielectric function notably in the low energy region and an increase of the imaginary part in almost all region, imaginary part decreases to zero after 8 eV. Besides, doping obviously increases the extinction coefficient, absorption coefficient reflection coefficient and photoconductivity in the high energy region, and improves the optical properties of the Mn₄Si₇.

Key words: first-principle, Mn₄Si₇, doping, band structure, density of state, optical property

中图分类号:

O469

钟义, 张晋敏, 王立, 贺腾, 肖清泉, 谢泉. P和As掺杂Mn₄Si₇第一性原理计算[J]. 人工晶体学报, 2021, 50(2): 273-277.

ZHONG Yi, ZHANG Jinmin, WANG Li, HE Teng, XIAO Qingquan, XIE Quan. First-Principles Calculations of P and As Doped Mn₄Si₇[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 273-277.

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P和As掺杂Mn₄Si₇第一性原理计算

First-Principles Calculations of P and As Doped Mn₄Si₇

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