锰掺杂二硅化铬电子结构和光学性质的第一性原理计算

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、态密度和光学性件质.计算结果表明末掺杂CrSi2属于间接带隙半导体间接带隙宽度△ER=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△Eg=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(O)=32变为掺杂后的ε1(O)=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材料掺杂改件的研究提供r理论依据.

First-Principles Calculation of Electronic Structure and Optical Properties of CrSi2 with Doping Mn

The electronic structure and optical properties of Mn-doped CrSi_2 have been calculated using the first-principles pseudo-potential method based on density functional theory. The calculated results show that CrSi_2 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 △E_8 =0. 24 eV and CrSi_2 changes into n-type semiconductor thereafter. There are some changes of optical parameters after doping. The static dielectric constant before doping is ε_1 (0) = 32, then it changes to ε_1 (0) = 58 after doping. Moreover the influence on electronic structure, density of states and optical properties of CrSi_2 after Mn doping is analyzed as well. The work could provide theoretical basis for doping of CrSi_2 materials in future research.