在剪切变形下,O-doping对单层MoSe2的电子和光学性能的影响
1College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, People's Republic of China.
Journal of molecular modeling
|January 9, 2024
概括
剪切变形显著改变纯粹和O-doped MoSe2 的电子和光学特性,使可调节的光电子设备成为可能. 本研究探讨了先进材料应用中的这些变化.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 二化 (MoSe2) 是用于光电子应用的有前途的半导体材料.
- 了解外部刺激,如剪切变形对MoSe2特性的影响,对于设备工程至关重要.
- 将MoSe2与氧 (O) 等元素合,可以进一步调整其电子和光学特性.
研究的目的:
- 在不同的剪切变形下,研究纯净和O-doped MoSe2 的电子结构和光学特性.
- 探索剪切变形的潜力,作为一种控制MoSe2光电子行为的方法.
- 为设计基于MoSe2.2的新型可控制光电子设备提供理论指导.
主要方法:
- 使用密度函数理论 (DFT) 框架,特别是CASTEP模块进行第一原则计算.
- 在电子结构计算中使用Perdew-Burke-Ernzerh (PBE) 通用梯度近似法 (GGA).
- 使用Monkhorst-Pack k点采样,具有特定的电网密度和能量切断值,用于结构优化和财产计算.
主要成果:
- 剪切变形诱导纯MoSe2的带隙过渡 (直接-间接-直接),同时保持半导体特性.
- 在8%的剪切变形时,O-doped MoSe2 过渡到间接带隙.
- 包括导电性和介电功能的光学特性,在纯MoSe2系统和合MoSe2系统中,呈现红移,剪切变形增加.
结论:
- 剪切变形有效调节O-doped MoSe2.2的电子结构和光学特性.
- 该研究为利用剪切变形扩展MoSe2在光电子学中的应用提供了理论基础.
- 可调节的光电子设备可以通过控制MoSe2材料的剪切变形来设计.
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