关于S原子兴奋剂对斯坦光电子特性影响的第一原则研究
Mengting Ma1, Guili Liu2, Xuewen Gao1
1College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, People's Republic of China.
Journal of molecular modeling
|April 1, 2024
概括
硫化将准金属斯坦转化为半导体,通过打开其带隙. 增加的兴奋剂增强了电荷转移和蓝移光学特性,指导光电子设备应用.
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
- 纳米技术纳米技术
背景情况:
- 斯坦是一种二维锡基,表现出独特的电子性质.
- 纯斯坦的特点是,它是一种带隙为零的准金属.
- 调查剂效应对于调整斯坦的特性至关重要.
研究的目的:
- 综合研究硫 (S) 原子兴奋剂对的电子和光学性能的影响.
- 通过S原子兴奋剂探索斯坦从准金属转变为半导体的过程.
- 为在光电子设备中应用斯坦提供理论指导.
主要方法:
- 基于密度函数理论 (DFT) 的剑桥顺序总能量包 (CASTEP) 的第一原则计算.
- 一般化梯度近似法 (GGA) 使用Perdew-Burke-Ernzerhof (PBE) 函数来进行交换相关.
- 蒙克霍斯特-帕克技术用于布里洛因区域采样,采用特定的电网和能源融合标准.
主要成果:
- S-原子兴奋剂成功地打开了斯坦的带隙,将其从准金属转化为半导体.
- 状态密度分析表明,锡 (Sn) 的p轨道主要对电子结构作出贡献.
- S和Sn原子之间的电荷转移随着兴奋剂度的增加而增加,达到9.38%的峰值,导致蓝色移动的光学吸收和反射峰值.
结论:
- 硫化是一种有效的策略,用于设计斯坦的电子和光学特性.
- 由S-doping引起的半导体性质使得成为光电子应用的有希望的候选者.
- 该研究为基于斯坦的设备的合理设计提供了理论基础.
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