First-Principles Study of Electronic Structure and Optical Properties of V-Doped CrSi₂

Abstract:

The electronic structure and optical properties of V-doped CrSi2 have been calculated by using the first-principle peudo-potential plane-wave method based on the density functional theory.The parameters and properties of structure were given and the theory data were offered to research the effect of V doping into CrSi₂. The calculations of energy band structure, total density of states, partial density of states of V-doped CrSi₂ were analysed. Fermi level enters into valence band which makes the V-doped CrSi₂ to be p-type semiconductor that improves the electrical conductivity of material. Additionally, the optical parameters of V-doped CrSi₂ were also discussed. It was found that both static dielectric constant and static refractive index increase after doping.

• Periodical: Advanced Materials Research (Volume 1104)
• Pages: 125-130
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1104.125
• Online since: May 2015
• Authors: Fang Gui, Shi Yun Zhou*, Wan Jun Yan, Chun Hong Zhang, Shao Bo Chen
• Keywords: CrSi₂, Doping, Electronic Structure, First-Principles, Optical Properties

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