Electric field effect of sliding graphene/hexagonal boron nitride heterobilayer

Abstract

The first-principles computer-aided design of atomistic heterostructures can discover the physical properties of new materials and help them widely find applications in frontier scientific fields. Here, we report an investigation on the heterobilayer composed of one sheet of two-dimensional (2D) graphene on the surface of one-layer hexagonal boron nitride (h-BN). We calculate and simulate the binding energies, electric dipoles related to interlayer sliding, and twisting angles of three stacking orders in graphene/hBN heterobilayer. The relative energies of these three heterobilayers are obtained by using first-principles calculations method and the AB stacking structure exhibits the lowest energy. We have also found that the electric field perpendicular to the 2D plane can control the dipole magnitude of the bilayer system, and even change the polarization direction. We studied the kinetic stability of graphene-hBN bilayer heterostructures under the action of external electric fields using Ab initio molecular dynamics (AIMD), as well as the thermodynamic stability. Finally, we propose that the graphene/h-BN heterobilayer might play an important role in the field of information electronics as a 2D material with interesting physical properties.