Citation: Song-Li DAI, Yong-Chao LIANG, Jia-Jun MA. First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(4): 637-644. doi: 10.11862/CJIC.2022.069 shu

First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn

Institute of New Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Corresponding author: Yong-Chao LIANG, 20113248@qq.com
Received Date: 4 November 2021
Revised Date: 15 December 2021

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In this study, the electronic structures and magnetic and optical properties of Mg₂Ge doping with transition metal elements X (X=Sc, Cr, and Mn) were investigated by density functional theory (DFT). The lattice constants, band structures, density of states, and optical parameters were calculated for all compounds. The results show that the Fermi level of Mg₂Ge can enter into the conduction band after doping with Sc, and Mg₂ Ge turns into an n-type degenerate semiconductor. It can lead to spin splitting of the band structure and density of states of Mg₂Ge near Fermi level after doping with Cr and Mn, resulting in a net magnetic moment, which is shown as a semi-metallic magnet and dilute magnetic semiconductor. The net magnetic moment of the system is derived from the 3d orbital electrons of impurity atoms and their induced polarization of Ge4p state and Mg2p state spintronics. Compared with the intrinsic Mg₂Ge, the doping systems have an improvement in the static permittivity, which indicates that the photocatalytic activity of Mg₂Ge is enhanced. In terms of the absorption coefficient, the compounds with impurity atoms extend the absorption range, and the best enhancement appears near-infrared band.
- first principles,
- Mg₂Ge,
- electronic structure,
- magnetism,
- optical properties
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First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn