期刊
AIP ADVANCES
卷 12, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0086024
关键词
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资金
- National Natural Science Foundation of China [11874113, 62174032]
- Natural Science Foundation of Fujian Province of China [2020J02018, 2021J01189]
The electronic structures of non-twisted and twisted WTe2/WSe2 heterojunction bilayers were investigated using first-principles calculations. It was found that the twisted bilayers exhibit direct and indirect bandgaps, and the bandgap size is strongly dependent on the twist angle.
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 degrees to 10 degrees. However, when the twist angle is from 11 degrees to 14.2 degrees, 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 degrees, a maximum bandgap will appear. However, the minimum bandgap is 0.041 eV at 14.2 degrees. Our findings have important guidance for device tuning of two-dimensional heterojunction materials. (C) 2022 Author(s).
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