First-Principles Study on Electronic Structure and Optical Properties of Sc and Ce Doped CrSi2

Abstract

Abstract: The first-principal pseudopotential plane wave method based on density functional theory was used to calculate the geometrical structure, electronic structure, complex dielectric function, absorption coefficient and photoconductivity of Sc or Ce doped and co-doped CrSi₂, respectively. The results show that the lattice constants of CrSi₂ increase with the doping of Sc and Ce, and the values of bandgap decrease with the co-doping of Sc and Ce. The band gaps of Sc, Ce and co-doped CrSi₂ decrease to 0.245 eV, 0.232 eV and 0.198 eV, respectively. The Fermi level of doped CrSi₂ moves to the low energy region and enters the valence band. Due to the major contribution of the 3d state electrons of Sc and 4f state electrons of Ce, the single Sc or Ce doped CrSi₂ appears an impurity level below the conduction band. Sc-Ce co-doping makes CrSi₂ transform into metal, and the electrical conductivity is improved obviously. After doping, the first dielectric peak of the imaginary part of the CrSi₂ dielectric function increases and moves towards the direction of low energy, indicating that Sc or Ce doping enhances the optical transition intensity of CrSi₂ in the low energy region, and great intensity is obtained when the CrSi₂ is co-doped by Sc-Ce. The absorption edge of Sc or Ce doped CrSi₂ redshifts in the low energy direction. The intrinsic CrSi₂ hardly absorbs photons when the photon energy is greater than 21.6 eV, especially near higher photon energies at 31.3 eV. The absorption ability of Sc doped and Sc-Ce co-doped CrSi₂ increases, and the second absorption peak is formed near E=31.3 eV. The results show that doping Sc or Ce can improve the absorption of CrSi₂ to infrared and higher energy photons. The photoconductivity of CrSi₂ increases after doping in the low energy region of less than 3.91 eV. In the energy range of 20.01 eV<E<34.21 eV, the photoconductivity of intrinsic CrSi₂ is zero, but the photoconductivity of the Sc and Ce doped CrSi₂ is not zero. Doping broadens the optical response range of CrSi₂. The results provide a theoretical basis for the application and design of CrSi₂-based optoelectronic devices.

Key words: first-principle, CrSi₂, doping, electronic structure, optical property

CLC Number:

YE Jianfeng, XIAO Qingquan, QIN Mingzhe, XIE Quan. First-Principles Study on Electronic Structure and Optical Properties of Sc and Ce Doped CrSi₂[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(8): 1413-1421.

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First-Principles Study on Electronic Structure and Optical Properties of Sc and Ce Doped CrSi₂

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