Electric-Field Tunable Band Offsets in Black Phosphorus and MoS2 van der Waals p-n Heterostructure
Electric-Field Tunable Band Offsets in Black Phosphorus and MoS2 van der Waals p-n Heterostructure
复制标题
黑磷和 MoS2 范德华 p-n 异质结构中的电场可调能带偏移
DOI：
10.1021/acs.jpclett.5b00976
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发表时间：
2015-07-02
影响因子：
5.7
通讯作者：
Li, Shu-Shen
中科院分区：
文献类型：
--
作者：
Huang, Le;Huo, Nengjie;Li, Shu-Shen
采用第一性原理计算方法研究了黑磷/MoS 2（BP/MoS 2）货车德瓦尔斯（vdW）异质结的结构和电子性质.结果表明，BP/MoS 2双层膜是一种Ⅱ型p-nvdW异质结构，因此最低能量的电子-空穴对在空间上是分离的. BP/MoS 2的带隙可以通过外加电场进行显著调制，并观察到从半导体到金属的转变。在BP/MoS 2双层膜中，BP和MoS 2的带边与E垂直呈线性变化，进一步支持了这一结论。BP/MoS 2双层膜还表现出其能带偏移和能带排列的调制（垂直于），导致最低能量电子-空穴对的不同空间分布。我们的理论结果可能会激发人们对BP/MoS 2 vdW异质结构的实验研究的兴趣，并将为异质结构在未来纳米和光电子学中的应用开辟一条新的途径。
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.