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Huang, Le; Huo, Nengjie; Li, Yan; Chen, Hui; Yang, Juehan; Wei, Zhongming; Li, Jingbo; Li, Shu-Shen
The journal of physical chemistry letters, 07/2015, Letnik: 6, Številka: 13Journal Article
The structural and electronic properties of black phosphorus/MoS2 (BP/MoS2) van der Waals (vdW) heterostructure are investigated by first-principles calculations. It is demonstrated that the BP/MoS2 bilayer is a type-II p-n vdW heterostructure, and thus the lowest energy electron–hole pairs are spatially separated. The band gap of BP/MoS2 can be significantly modulated by external electric field, and a transition from semiconductor to metal is observed. It gets further support from the band edges of BP and MoS2 in BP/MoS2 bilayer, which show linear variations with E ⊥. BP/MoS2 bilayer also exhibits modulation of its band offsets and band alignment by E ⊥, resulting in different spatial distribution of the lowest energy electron–hole pairs. Our theoretical results may inspire much interest in experimental research of BP/MoS2 vdW heterostructures and would open a new avenue for application of the heterostructures in future nano- and optoelectronics.
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