Band structure engineering in a MoS2/PbI2 van der Waals heterostructure via an external electric field

Yaqiang Ma; Xu Zhao; Tianxing Wang; Wei Li; Xiaolong Wang; Shanshan Chang; Yi Li; Mingyu Zhao; Xianqi Dai

doi:10.1039/c6cp06046c

Band structure engineering in a MoS₂/PbI₂ van der Waals heterostructure via an external electric field

Phys Chem Chem Phys. 2016 Oct 19;18(41):28466-28473. doi: 10.1039/c6cp06046c.

Authors

Yaqiang Ma¹, Xu Zhao¹, Tianxing Wang¹, Wei Li¹, Xiaolong Wang², Shanshan Chang¹, Yi Li¹, Mingyu Zhao¹, Xianqi Dai³

Affiliations

¹ College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
² College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn and State Key Laboratory of Information Photonics and Optical Communication, Beijing University Posts and Telecommunications, Beijing 100876, China.
³ College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn and School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044, China.

PMID: 27722569
DOI: 10.1039/c6cp06046c

Abstract

Band structure engineering in a MoS₂/PbI₂ van der Waals (vdW) heterostructure under an external electric field (E_field) is investigated using density functional theory (DFT). It is demonstrated that the MoS₂/PbI₂ vdW heterostructure has a type-II heterojunction with a direct bandgap, and thus the lowest energy electron-hole pairs are spatially separated. Meanwhile, the band structure could be effectively modulated under an E_field and the bandgap shows linear variations with the E_field, indicating a giant Stark effect. This gets further support from the band edges of MoS₂ and PbI₂ in the heterostructure. Moreover, the MoS₂/PbI₂ vdW heterostructure experiences transitions from type-II to type-I and then to type-II under various E_fields. Our calculated results pave the way for experimental research and provide a new perspective for the application of the vdW heterostructure in electronic and optoelectronic devices.