关于单层SnS内在点缺陷的第一原则研究
Afzal Basha M I Basha M I1, S R Meher2
1Physics, Vellore Institute of Technology Department of Physics, School of Advanced Sciences, Department of Physics, VIT Vellore, Vellore, Tamil Nadu, 632014, INDIA.
概括
点缺陷显著改变了硫化 (SnS) 单层的电子和光学特性. 了解这些缺陷是开发基于SnS的先进光电子设备的关键.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 固态化学 固态化学
背景情况:
- 二维 (2D) 材料的电子和光学特性对内在点缺陷非常敏感.
- 硫化 (SnS) 单层是光电子应用的有希望的二维材料.
研究的目的:
- 系统地研究内在点缺陷对SnS单层结构,电子和光学性能的影响.
- 了解缺陷工程的缺陷能量学和电子活动.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 对内在点缺陷的分析,包括空位,间位和反位.
- 调查缺陷的能量,电子结构和光学特性.
主要成果:
- 纯净的SnS单层具有1.42 eV间接带间隙的半导体行为.
- 缺陷引入中间隙状态,改变费米水平,扰乱介电函数.
- 由于缺陷诱导的中间隙状态,观察到吸收边缘的红移.
- 中性硫空缺 (VS) 在S贫乏条件下更受欢迎;负电荷锡空缺 (VSn-1) 在S丰富条件下更受欢迎.
结论:
- 在SnS单层中,缺陷工程可以调整它们的光电子特性.
- 了解缺陷形成机制对于控制SnS单层特性至关重要.
- 计算结果为在光电子和光伏应用中利用SnS单层提供了洞察力.
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