光学学报, 2009, 29 (10): 2848, 网络出版: 2009-10-19
锰掺杂二硅化铬电子结构和光学性质的第一性原理计算
First-Principles Calculation of Electronic Structure and Optical Properties of CrSi2 with Doping Mn
光学材料 电子结构 光学性质 掺杂 第一性原理 optical materials CrSi2 CrSi2 electronic structure optical properties doping first principles
摘要
采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法计算了锰掺杂二硅化铬(CrSi2)体系的能带结构、态密度和光学性质。计算结果表明未掺杂CrSi2属于间接带隙半导体,间接带隙宽度ΔEg=0.35 eV;Mn掺杂后费米能级进入导带,带隙变窄,且间接带隙宽度ΔEg=0.24 eV,CrSi2转变为n型半导体。光学参数发生改变,静态介电常数由掺杂前的ε1(0)＝32变为掺杂后的ε1(0)＝58;进一步分析了掺杂对CrSi2的能带结构、态密度和光学性质的影响,为CrSi2材料掺杂改性的研究提供了理论依据。
Abstract
The electronic structure and optical properties of Mn-doped CrSi2 have been calculated using the first-principles pseudo-potential method based on density functional theory. The calculated results show that CrSi2 is an indirect semiconductor and the indirect band gap is 0.35 eV,the Fermi level enters conduction band and the band gap narrows after it was doped with Mn,with the indirect band gap width ΔEg=0.24 eV and CrSi2 changes into n-type semiconductor thereafter. There are some changes of optical parameters after doping. The static dielectric constant before doping is ε1(0)=32,then it changes to ε1(0)=58 after doping. Moreover the influence on electronic structure,density of states and optical properties of CrSi2 after Mn doping is analyzed as well. The work could provide theoretical basis for doping of CrSi2 materials in future research.
周士芸, 谢泉, 闫万珺, 陈茜. 锰掺杂二硅化铬电子结构和光学性质的第一性原理计算[J]. 光学学报, 2009, 29(10): 2848. Zhou Shiyun, Xie Quan, Yan Wanjun, Chen Qian. First-Principles Calculation of Electronic Structure and Optical Properties of CrSi2 with Doping Mn[J]. Acta Optica Sinica, 2009, 29(10): 2848.
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