Electric-Field Tunable Band Offsets in Black Phosphorus and MoS2 van der Waals p-n Heterostructure.
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.
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Le
L
Huang
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Nengjie
N
Huo
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Yan
Y
Li
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Hui
H
Chen
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Juehan
J
Yang
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Zhongming
Z
Wei
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Jingbo
J
Li
State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Shu-Shen
SS
Li
band alignment; electron−hole pairs separation; semiconductor-to-metal transition; work function