Electrically dependent bandgaps in graphene on hexagonal boron nitride

Abstract

We present first-principles calculations on the bandgap of graphene on a layer of hexagonal boron nitride in three different stacking configurations. Relative stability of the configurations is identified and bandgap tunability is demonstrated through the application of an external, perpendicularly applied electric field. We carefully examine the bandgap's sensitivity to both magnitude of the applied field as well as separation between the graphene and hexagonal boron nitride layers. Features of the band structure are examined and configuration-dependent relationships between the field and bandgap are revealed and elucidated through the atom-projected density of states. These findings suggest the potential for opening and modulating a bandgap in graphene as high as several hundred meV.