Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 13, Pages 2483-2488Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00976
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Funding
- National Natural Science Foundation of China [91233120]
- National Basic Research Program of China [2011CB921901]
- CAS/SAFEA
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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-perpendicular to. BP/MoS2 bilayer also exhibits modulation of its band offsets and band alignment by (perpendicular to), 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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