摘要
采用第一性原理计算方法,对本征Mn_(4)Si_(7)以及P和As掺杂的Mn_(4)Si_(7)的电子结构和光学性质进行计算解析。计算结果表明本征Mn_(4)Si_(7)是带隙值为0.810 eV的间接带隙半导体材料,P掺杂Mn_(4)Si_(7)的带隙值增大为0.839 eV,As掺杂Mn_(4)Si_(7)的带隙值减小为0.752 eV。掺杂使得Mn_(4)Si_(7)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Mn_(4)Si_(7)的光学性质。
The electronic structure and optical properties of intrinsic and P,As doped Mn_(4)Si_(7) were calculated with the fisrt-principles calculation method.The result shows that the intrinsic Mn_(4)Si_(7) is an indirect semiconductor material with a gap of 0.810 eV,the P doped Mn_(4)Si_(7) band gap increases to 0.839 eV,and the As doped Mn_(4)Si_(7) 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 Mn_(4)Si_(7).
作者
钟义
张晋敏
王立
贺腾
肖清泉
谢泉
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)
出处
《人工晶体学报》
CAS
北大核心
2021年第2期273-277,289,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(61264004)
贵州省科学技术基金(黔科合基础[2018]1028)
贵州大学研究生重点课程(贵大研[2015]026)
贵州省高层次创新型人才培养项目(黔科合人才[2015]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[2018]09)。
