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中文摘要：
采用第一性原理赝势平面波方法，对V-Al共掺杂CrSi2的几何结构、电子结构和光学性质进行了理论计算，并与未掺杂、V、Al单掺杂CrSi2的光电性能进行了比较。结果表明：V-Al共掺杂会增大CrSi2的晶格常数a和b，体积相应增大。V-Al： CrSi2是p型间接带隙半导体，带隙宽度为0.256 eV，介于V、Al单掺杂CrSi2之间；费米能级附近的电子态密度主要由Cr-3d、V-3d、Si-3p、Al-3p轨道杂化构成。与未掺杂的CrSi2相比，V-Al：CrSi2的静态介电常数和折射率增大，εi（ω）在低能区有一个新的跃迁峰。在光子能量为5 eV附近，εi（ω）的跃迁峰强度大幅减弱，吸收系数和光电导率明显降低，吸收边略有红移，平均反射效应减弱。V的掺入会削弱Al单掺杂的电子跃迁，V-Al共掺杂可以对CrSi2的能带结构和光学性质进行更精细的调节。
英文摘要：
Based on the first principles pseudo-potential plane-wave method, geometrical structure, electronic structure, and optical properties of V-Al co-doped CrSi2 are calculated. The photoelectric properties of un-doped CrSi2, and co-doped with V and Al, and single-doped with V or Al are compared in detail. The results show that： co-doped with V and Al, the lattice constant a, b, and the volume of CrSi2 is increased. V-Al： CrSi2 is a p-type indirect semiconductor, and the energy gap is 0.256 eV, which is between the gap value of CrSi2 with single-doping V or Al. The density of states near the Fermi energy is mainly composed of Cr-3d, V-3d, Si-3p and Al-3p orbital hybridization. Compared with pure CrSi2, the static dielectric constant and the refractive index of CrSi2 are increased with co-doping of V and Al. A new transition peak of εi（ω） is appeared at the lower energy region. Near 5 eV, the transition peak intensity of εi（ω）, the absorption coefficient, and the photoconductivity is decreased, respectively. The absorption edge generates a red shift, and the average reflection effect is decreased. Doping with V will weaken the electron transition in Al single-doped CrSi2. V-Al co-doped can critically regulate the band structure and the optical properties of CrSi2.
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