Electronic Structures of Twisted Bilayer InSe/InSe and Heterobilayer Graphene/InSe

Abstract

Building vertical van der Waals heterojunctions between two-dimensional layered materials has become a promising strategy for modulating the properties of two-dimensional materials. Herein, we investigate the electronic structures of non-twisted/twisted bilayer InSe/InSe and heterobilayer graphene/InSe (Gr/InSe) by employing density functional theory calculations. For twisted bilayer InSe/InSes, their interlayer distances and band gaps are almost identical but a bit larger than those of the AB-stacking one due to the spontaneous polarization. Differently, the band gaps of twisted Gr/InSe are found to vary with the rotation angles. Our results provide an effective way to tune the electronic properties of two-dimensional materials.