应变对Cr-doped单层MoS2电子结构和光学性能的影响
Ran Wei1, Guili Liu2, Xuewen Gao1
1College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, People's Republic of China.
Journal of molecular modeling
|October 3, 2023
概括
单轴拉伸应变调节添加二硫化 (Cr-MoS2) 单层的电子和光学性能. 带隙和电子状态的压力诱导变化为新的光电子设备应用提供了潜力.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 在单轴拉伸应变下研究Cr-doped单层MoS2的电子和光学特性.
- 探索应变对带隙,电子状态和光学特征的影响.
研究的目的:
- 分析单轴拉伸应变如何影响Cr-doped单层MoS2的电子结构和光学特性.
- 为在光电子设备中应用Cr-doped MoS2提供理论基础.
主要方法:
- 采用基于密度函数理论 (DFT) 的第一原则计算,使用CASTEP模块.
- 优化了MoS2和Cr-doped MoS2系统的结构,使用GGA-PBE功能与Grimme vdW校正.
- 在3%,6%和9%的拉伸力下分析形成能量,键长,电子结构和光学特性.
主要成果:
- 单轴拉伸应变显著改变电子和光学性能.
- 内在MoS2的带隙随着应变而减少;Cr-doped MoS2显示相对稳定性,但在高应变时变为金属.
- 应变诱导新的电子状态;Cr-doping最小化状态密度的变化.
- 与内在的MoS2相比,伸展的Cr-doped MoS2表现出不同的介电功能,吸收,反射,能量损失和折射率.
结论:
- 单轴拉伸应变是一种有效的方法来调整Cr-doped单层MoS2的电子和光学性能.
- 这些发现支持Cr-doped MoS2在先进的光电子设备应用中的潜力.
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