Electronic Structure and Optical Properties of K and Ti Doped Mg2Si by First-Principles Study

Abstract

Abstract: The geometric structure, electronic structure and optical properties of intrinsic and K, Ti doped Mg₂Si were studied by the first-principles calculation method. The calculation results indicate that the intrinsic Mg₂Si is an indirect semiconductor material with a gap of 0.290 eV. After Mg₂Si doped with K, the electronic transition mode changes from indirect transition to direct transition and the overall conduction type is p-type semiconductor. The band gap type of Mg₂Si doped with Ti has not changed, which is still an indirect band gap, and it is n-type semiconductor. The static permittivity ε₁(0) of the K and Ti doped Mg₂Si increases from 20.52 to 53.55 and 69.25, respectively, which enhances the binding ability of the doped system to charges. After doping, both the absorption spectrum and the photoconductivity have a red shift phenomenon, which effectively expands the absorption range of visible light. Besides, doping significantly decrease the absorption coefficient, reflection coefficient and photoconductivity in the visible region, which leads to an increase transmission ability, and significantly improves the optical properties of Mg₂Si.

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

CLC Number:

O472
TN304

ZHANG Qin, XIE Quan, YANG Wensheng, HUANG Sili. Electronic Structure and Optical Properties of K and Ti Doped Mg₂Si by First-Principles Study[J]. Journal of Synthetic Crystals, 2021, 50(9): 1625-1632.

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Electronic Structure and Optical Properties of K and Ti Doped Mg₂Si by First-Principles Study

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