扭曲WTe2/WSe2异质结双分子层的可调谐电子结构

IF 1.4 4区物理与天体物理 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

AIP Advances Pub Date : 2022-04-01 DOI:10.1063/5.0086024

Zizi Chen, Wenti Guo, Jiefeng Ye, Kehua Zhong, Jianmin Zhang, Zhigao Huang

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引用次数: 4

摘要

使用第一性原理计算研究了非扭曲和扭曲的WTe2/WSe2异质结双层的电子结构。我们的结果表明，对于扭曲的WTe2/WSe2异质结双层，带隙都是直接带隙，并且当扭曲角从0°到10°时，带隙（K–K）显著增加。然而，当扭曲角从11°到14.2°时，带隙都是间接带隙，带隙（G–K）显著减小。扭曲的WTe2/WSe2异质结双层的带结构与非扭曲的带结构显著不同。当转向一定角度时，扭曲的WTe2/WSe2异质结双层可以被视为直接带隙到间接带隙的转换。有趣的是，WTe2/WSe2异质结双层的带隙对扭曲角的变化非常敏感。例如，当扭曲角度为10.5°时，将出现最大带隙。然而，在14.2°时，最小带隙为0.041eV。我们的发现对二维异质结材料的器件调谐具有重要指导意义。

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Tunable electronic structure in twisted WTe2/WSe2 heterojunction bilayer

Electronic structures of non-twisted and twisted WTe2/WSe2 heterojunction bilayers were investigated using first-principles calculations. Our results show that, for the twisted WTe2/WSe2 heterojunction bilayer, the bandgaps are all direct bandgaps, and the bandgap (K–K) increases significantly when the twist angle is from 0° to 10°. However, when the twist angle is from 11° to 14.2°, the bandgaps are all indirect bandgaps and the bandgap (G–K) significantly reduces. The band structure of the twisted WTe2/WSe2 heterojunction bilayer differs significantly from that of the non-twisted. Twisted WTe2/WSe2 heterojunction bilayers can be seen as a direct bandgap to an indirect bandgap conversion when turned to a certain angle. Interestingly, the bandgap of the WTe2/WSe2 heterojunction bilayer is very sensitive to the change in the twist angle. For example, when the twist angle is 10.5°, a maximum bandgap will appear. However, the minimum bandgap is 0.041 eV at 14.2°. Our findings have important guidance for device tuning of two-dimensional heterojunction materials.

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来源期刊

AIP Advances NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

2.80

自引率

6.20%

发文量

1233

审稿时长

2-4 weeks

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