剪切应变对Al-doped斯坦的电子和光学性能的影响
Jingwei Zhao1, Guili Liu2, Lin Wei1
1College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China.
Journal of molecular modeling
|December 7, 2023
概括
表面化和Al化将准金属斯坦转化为半导体斯坦. 剪切应变有效调整带间隙和光学特性,使潜在的半导体设备应用成为可能.
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:
- 斯坦具有准金属性质,限制了其在光电子设备中的使用.
- 研究了表面化和 (Al) 兴奋剂,以调整斯坦的电子和光学特性.
研究的目的:
- 系统地研究表面化和Al兴奋剂对斯坦电子和光学性能的影响.
- 探索改性斯坦 (斯坦) 在半导体设备应用中的潜力.
主要方法:
- 使用密度函数理论 (DFT) 的第一原则计算与CASTEP模块.
- 使用了Perdew-Burke-Ernzerhof (PBE) 的通用梯度近似来进行计算.
- 研究了和化 () 的结构模型,使用化 () 化 (),应用剪切应变.
主要成果:
- 表面化打开了斯坦的带间隙,而Al兴奋剂将其增加到0.460 eV.
- 剪切应变有效调节带间隙,将其从0.460 eV降低到0.170 eV.
- 变形导致吸收峰值和反射率的红移,增强光的反射率.
结论:
- 表面化和Al化是调整斯坦电子性能的有效策略.
- 剪切应变为钢铁结构中带隙工程提供了一条途径.
- 改性斯坦在半导体设备中的应用方面显示出前景.
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