Acta Optica Sinica, Volume. 34, Issue 4, 416002(2014)
First Principles Calculation on the Photoelectric Properties of V-Al co-Doped CrSi2
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.
Get Citation
Copy Citation Text
Yan Wanjun, Zhang Zhongzheng, Guo Xioatian, Gui Fang, Xie Quan, Zhou Shiyun, Yang Jiao. First Principles Calculation on the Photoelectric Properties of V-Al co-Doped CrSi2[J]. Acta Optica Sinica, 2014, 34(4): 416002
Category: Materials
Received: Sep. 22, 2013
Accepted: --
Published Online: Mar. 25, 2014
The Author Email: Wanjun Yan (yanwanjun7817@163.com)