Electric-Field Tunable Band Offsets in Black Phosphorus and MoS2 van der Waals p-n Heterostructure

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• 作者：Le Huang ; Nengjie Huo ; Yan Li ; Hui Chen ; Juehan Yang ; Zhongming Wei ; Jingbo Li ; Shu-Shen Li
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：July 2, 2015
• 年：2015
• 卷：6
• 期：13
• 页码：2483-2488
• 全文大小：460K
• ISSN：1948-7185

文摘

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鈥揾ole 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_{鈯?/sub>. BP/MoS2 bilayer also exhibits modulation of its band offsets and band alignment by E鈯?/sub>, resulting in different spatial distribution of the lowest energy electron鈥揾ole 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.}