石化的结构,机械和光电子特征的计算建模VIn3X4 (X = S, Se) 螺旋缺陷材料的结构,机械和光电子特征
Asghar Hussain1, Ali B M Ali2, Muhammad Khuram Shahzad1
1Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
Journal of molecular graphics & modelling
|October 28, 2025
概括
本研究使用密度函数理论 (DFT) 调查了VIn3X4 (X=S,Se). 这些材料表现出半导体特性,柔性机械行为和强光吸收,表明光电子应用的潜力.
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
- 计算化学计算化学
背景情况:
- 研究VIn3X4 (X=S,Se) 化合物的潜在电子和光学特性.
- 了解它们的基本特征对于开发新的光电子材料至关重要.
研究的目的:
- 研究VIn3S4和VIn3Se4.4的结构,光电子和热力学特性.
- 通过第一原则计算来评估它们对光电子设备应用的适用性.
主要方法:
- 使用第一原则密度函数理论 (DFT) 计算与CASTEP代码.
- 采用了通用的梯度近似与Perdew-Burke-Ernzerhof (GGA-PBE) 函数用于交换关联效应.
- 计算了带结构,机械稳定性,热力学特性和光学光谱.
主要成果:
- 证实了VIn3S4和VIn3Se4具有直接带间的半导体性质 (例如,使用GGA-PBE的VIn3S4的1.64 eV).
- 确定了两种化合物的机械稳定性和柔性行为.
- 在可见和紫外线范围内观察到强大的光学吸收,具有异性极化.
结论:
- VIn3S4和VIn3Se4具有有利的电子,机械和光学性能.
- 它们的特性,包括直接带隙和强光吸收,表明光电子应用的巨大潜力.
- 对这些石化的进一步研究可能会导致半导体技术的进步.
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