Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride

The electronic properties of a graphene-boron nitride (G/BN) bilayer have been carefully investigated by first-principles calculations. We find that the energy gap of graphene is tunable from 0 to 0.55 eV and sensitive to the stacking order and interlayer distances of the G/BN bilayer. By electronic structure analysis and tight-binding simulations, we conclude that the charge redistribution within graphene and charge transfer between graphene and BN layers determine the energy gap of graphene, through modification of the on-site energy difference of carbon p orbitals at two sublattices. On the basis of the revealed mechanism, we also predict: how to engineer the band gap of graphene.