非金属兴奋剂对ZrS2/ZrSe2异构结构在应力下的光电子特性的影响:一项第一原则研究
Yanshen Zhao1, Lu Yang2, Shihang Sun1
1School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China.
Journal of molecular modeling
|May 15, 2024
概括
非金属兴奋剂和拉伸调整ZrS2/ZrSe2异构的电子和光学特性. 这项研究为它们在光电子领域的未来应用提供了理论基础.
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
- 计算化学计算化学
背景情况:
- 在电子和光电子应用中,ZrS2/ZrSe2异构结构具有前景.
- 了解兴奋剂和应变的影响对于材料设计至关重要.
研究的目的:
- 研究非金属元素 (B,C,N,O,F) 合和双轴拉伸对ZrS2/ZrSe2异质结构光电性质的影响.
- 为这些异构结构的应用提供理论见解.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算.
- 通用梯度近似 (GGA) 使用PBE功能和超软伪潜力.
- 使用DFT-D2方法包括范德瓦尔斯 (vdW) 相互作用.
- 使用随机相近似 (RPA) 计算光学性能.
主要成果:
- 用B,C,N实现的p型兴奋剂;用O,F实现的n型兴奋剂.
- 用B和C进行兴奋剂会引入杂质水平,影响导电性.
- 拉力应变增加了N和O合结构的带隙,保持了直接的带隙.
- 非金属兴奋剂改变了光学吸收和反射能力.
- 拉伸应变显著改变了低能区域的光学特性,用于杂的异构结构.
结论:
- 非金属兴奋剂和双轴应变为调整ZrS2/ZrSe2异构的电子和光学特性提供了有效的途径.
- 这些发现为基于ZrS2/ZrSe2的光电子设备的合理设计和应用奠定了理论基础.
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