1. Sc与C共掺杂MgS电子结构与光学性质的第一性原理研究.
- Author
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李梦娜, 马磊, 苏尔琴, 郭思嘉, 于宪省, 张丽丽, 赵旭才, and 雷博程
- Abstract
Based on the first principle method of density functional theory, this paper studies the stabilities, electronic structures, and optical properties of Sc, C single doped and co-doped MgS systems. The results show that compared with the intrinsic MgS system, the binding energy of the doped system is still negative, indicating that the doped systems are in a stable state. Among them, the binding energy of Sc-C co-doped MgS system is the smallest, indicating that Sc-C co-doped system is the most stable. After doping, the band gap width of the system decreases, indicating that the energy of electron transition from valence band to conduction band decreases. In addition, the doping system has an obvious red shift in the low-energy region, indicating that Sc and C doping can effectively broaden the response range of the system to visible light. Among them, Sc-C-MgS system produces impurity levels near the Fermi level, and the band gap width is small. The absorption coefficient is the best in the visible light range. It can be inferred that Sc-C co-doping can be used as an effective means to improve the photocatalytic activity of MgS system. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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