Modulation of bandgap and transport properties by stacking symmetry in bilayer binary materials

• This study conducted the bandgap modulation of bilayer two-dimensional binary materials at high symmetry stackings. • We present the general trend of bandgap modulation through the tight-binding model. • It is found computationally that the bandgap modulation mechanism can be utilized to control the transmission characteristics of devices constructed from bilayer 2D materials The interlayer interactions in layered two-dimensional materials, which are formed by Van der Waals forces, significantly influence the control of electronic and transport properties. The manipulation of the stacking order can modulate these interlayer interactions by altering the atomic arrangement in different layers. In this study, we conducted a systematic examination of the bandgap modulation of bilayer two-dimensional binary materials at high symmetry stackings. A general trend of bandgap modulation has been proposed through a tight-binding model and corroborated by density functional calculations. The mechanisms of bandgap modulation can be leveraged to control the transport properties of devices built with bilayer two-dimensional binary materials. Our research findings offer valuable insights for the control of bandgap in layered two-dimensional materials and their application in transport devices.