| 引用本文格式: Jiang Qing-Gang,Xue Ya-Jie. Electronic structure and optical properties of two-dimensional InSe/SnSe2 vdWHs [J]. J. At. Mol. Phys., 2022, 39: 041009 (in Chinese) [蒋庆刚,薛雅杰. 二维InSe/SnSe2范德华异质结的电子结构和光学特性研究 [J]. 原子与分子物理学报, 2022, 39: 041009] |
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| 二维InSe/SnSe2范德华异质结的电子结构和光学特性研究 |
| Electronic structure and optical properties of two-dimensional InSe/SnSe2 vdWHs |
| 摘要点击 90 全文点击 14 投稿时间：2021-07-15 修订日期：2021-08-05 |
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| DOI编号
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| 中文关键词
InSe/SnSe2范德华异质结 电子结构 光学特性 第一性原理 |
| 英文关键词
InSe/SnSe2 vdWHs Electronic structure Optical properties First principles |
| 基金项目
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| 中文摘要
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| 本文构建了三种不同堆叠形式下的二维InSe/SnSe2范德华异质结模型，利用基于密度泛函理论的第一性原理方法综合考察了二维InSe/SnSe2三种不同堆叠情况下的几何构型及稳定性，在此基础上选取具有最稳定性能的构型。该异质结呈现出II型能带对齐特征，带隙值为1.118eV，可以实现电子-空穴的有效分离。另外，相比与单层二维InSe/SnSe2范德华异质结的光吸收能力达到明显提升，在紫外光范围内吸收系数达到106 cm-1。研究结果将为相关物理实验及机理研究提供理论基础，对二维 InSe/SnSe2范德华异质结在光电器件中的应用具有重要的物理意义。 |
| 英文摘要
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| In this paper, three different stacking configurations of two-dimensional(2D) InSe/SnSe2 van der Waals heterostructures(vdWHs) are constructed. The geometrical structures and stability of 2D InSe/SnSe2 vdWHs are investigated through first principles method based on density functional theory, and then the most stable configuration is found. The results show that the vdWHs shows a type-II band alignment with band gap value of 1.118eV, which can effectively separate the electron and hole. Compared with the single-layer, the optical absorption capacity of 2D InSe/SnSe2 vdWHs has been significantly improved, and the absorption coefficient can be up to 106 cm-1 in the ultraviolet zone. These findings can provide theoretical basis for related physical experiments and mechanism research, and have important physical significance for the application of 2D InSe/SnSe2 vdWHs in optoelectronic devices. |
