Abstract
Calculations are performed by using first principles to study the structural stability, photoelectronic properties, and influence of vertical strain on the ReSe2/MoSe2 van der Waals (vdW) heterostructure. The results show that the most stable ReSe2/MoSe2 heterojunction exhibits an indirect band gap of 0.992 eV (1.632 eV with HSE06) and type-II band alignment. A density-of-states analysis shows that Re-5d and Mo-4d mainly contribute to the valence and conduction bands, respectively. The band gap can be effectively adjusted by the application of vertical strain, and the heterostructure’s band alignment type does not change. This vdW heterostructure has good application prospects in the detection of ultraviolet light in the future.
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