Electrostatic gating dependent multiple band alignments in ferroelectric VS2/Ga2O3 van der Waals heterostructures.

Abstract

Two-dimensional (2D) van der Waals (vdW) heterostructures with spontaneous intrinsic ferroelectrics play an essential role in ferroelectric memories. Also, the reversal of polarized directions induces band alignment transitions among different types to provide a new path for multifunctional devices. In this work, the structural and electronic properties of 2D VS2/Ga2O3 vdW heterostructures under different polarizations were investigated using first-principles calculations with the vdW correction of the DFT-D2 method. The results reveal that the polarized direction of a 2D Ga2O3 monolayer can cause a distinct band structure reversion from a metal to a semiconductor due to the shift of band alignment induced by the interlayer charge transfer. Moreover, the VS2/P↑ Ga2O3 heterostructures retain type-I and type-II band alignments in the majority and minority channel, respectively, under an external electric field. Interestingly, applying the external electric field for VS2/P↓ Ga2O3 heterostructures can lead to a transition from type-II to type-I in the majority channel, and from type-II to type-III in the minority channel. Our work provides a feasible way to realize 2D VS2/Ga2O3 vdW heterostructures for potential applications in ferroelectric memories and electrostatic gating dependent multiple band alignment devices.