First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg2Si

Abstract

Abstract: The energy band structure, density of states and optical properties of undoped Mg₂Si and Nd-doped Mg₂Si were investigated by the first-principles pseudopotential plane wave method based on density functional theory. The results show that after doping Mg₂Si, the band gap of Mg₂Si decreases from 0.290 eV to 0 eV, the conductivity improves. Undoped Mg₂Si begins to have absorption ability when photon energy is greater than 0.9 eV, while Nd-doped Mg₂Si begins to absorb photons with energy of 0.2 eV, the absorption of infrared electrons is improved after doping. The absorption coefficient and reflectivity of doped Mg₂Si decrease, which indicates that the light transmittance of doped Mg₂Si increases. The calculated results provide a theoretical basis for the application of Mg₂Si materials in optoelectronic devices.

Key words: Mg₂Si, first-principle, doping, electronic structure, optical property

CLC Number:

O734

LI Yangjun, YANG Kun, ZHOU Tingyan, WU Bo. First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg₂Si[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 825-830.

References

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First-Principles Study on Electronic Structure and Optical Properties of Nd-Doped Mg₂Si

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