title: Band structure engineering in a MoS2/PbI2van der Waals heterostructure via an external electric field.
abstract: Band structure engineering in a MoS2/PbI2van der Waals (vdW) heterostructure under an external electric field (Efield) is investigated using density functional theory (DFT). It is demonstrated that the MoS2/PbI2vdW 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 Efieldand the bandgap shows linear variations with the Efield, indicating a giant Stark effect. This gets further support from the band edges of MoS2and PbI2in the heterostructure. Moreover, the MoS2/PbI2vdW heterostructure experiences transitions from type-II to type-I and then to type-II under various Efields. 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.
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Yaqiang
authors.identifier: http://orcid.org/0000-0002-9536-0759
authors.initials: Y
authors.lastname: Ma
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Xu
authors.initials: X
authors.lastname: Zhao
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Tianxing
authors.initials: T
authors.lastname: Wang
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Wei
authors.initials: W
authors.lastname: Li
authors.affiliation: 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.
authors.forename: Xiaolong
authors.identifier: http://orcid.org/0000-0001-8894-9664
authors.initials: X
authors.lastname: Wang
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Shanshan
authors.initials: S
authors.lastname: Chang
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Yi
authors.initials: Y
authors.lastname: Li
authors.affiliation: College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
authors.forename: Mingyu
authors.initials: M
authors.lastname: Zhao
authors.affiliation: 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.
authors.forename: Xianqi
authors.initials: X
authors.lastname: Dai