Ferroelectric and strain-tuned MoSe2/Bi2O2Se van der Waals heterostructure with band alignment evolution.

The vertically stacked two-dimensional van der Waals heterostructure (2D vdWH) provides a unique platform for integrating distinctive properties of various 2D materials by functionalizing the interfacial interaction and regulating its band alignment. Herein, we theoretically propose a new MoSe2/Bi2O2Se vdWH material, in which a zigzag-zipper structure of the Bi2O2Se monolayer is constructed to model its ferroelectric polarization and maintain a small interlayer mismatch with MoSe2. The results show a typical unipolar barrier structure with a large band offset in the conduction band and nearly zero offset in the valence band of MoSe2/Bi2O2Se when the ferroelectric polarization of Bi2O2Se is back to MoSe2, in which the electron migration is blocked and holes can migrate unimpeded. It is also found that the band alignment lies between the type-I and type-II heterostructures and band offsets can be flexibly modulated under the joint action of ferroelectric polarization of Bi2O2Se and in-plane biaxial tensile and compressive strains. This work would facilitate the development of multifunctional devices based on the MoSe2/Bi2O2Se heterostructure material.