Citation: Qian LIANG, Xiang-Yan LUO, Yi-Xin WANG, Yong-Chao LIANG, Quan XIE. Effects of Cr, Sn, Co Doping on Electronic and Optical Properties of Layered Two-Dimensional Material MoSi₂N₄[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(5): 959-968. doi: 10.11862/CJIC.2022.096 shu

Effects of Cr, Sn, Co Doping on Electronic and Optical Properties of Layered Two-Dimensional Material MoSi₂N₄

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

Corresponding author: Quan XIE, qxie@gzu.edu.cn
Received Date: 12 December 2021
Revised Date: 21 March 2022

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Based on the newly synthesized two-dimensional material MoSi₂N ₄ (MSN), we developed a series of doped models of MSN for first - principles calculations. Firstly, we calculated the electronic properties of intrinsic MSN, including its band structure and density of states. Then we investigated the effects of Cr, Sn, and Co- doping on the electronic and optical properties of MSN. Our work demonstrates that the Co-doped system exhibits the lowest formation energy among the three doped systems, which indicates that the Co-doped system is the most stable one. The calculations of band gaps show that although all three doped models decrease the band gap of intrinsic MSN, three doped systems exhibit three different electronic properties. The densities of state diagrams also show that the Cr-doped system and the Co-doped system both produce local spikes near conduction band minimum (CBM) and valence band maximum (VBM). Furthermore, the optical properties of the MSN have also been improved a lot after doping.
- MoSi₂N₄,
- first-principles calculation,
- electronic property,
- optical property
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Effects of Cr, Sn, Co Doping on Electronic and Optical Properties of Layered Two-Dimensional Material MoSi2N4

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通讯作者: 陈斌, bchen63@163.com

Effects of Cr, Sn, Co Doping on Electronic and Optical Properties of Layered Two-Dimensional Material MoSi₂N₄