Adhesion of graphene on hexagonal boron nitride substrates: First-principles investigation within the random phase approximation

Hexagonal boron nitride (h-BN) substrates in graphene devices promise enhanced electron mobilities and low carrier inhomogeneities. The stability of such compounds originates from weak adhesive long-range forces. By applying the random phase approximation (RPA) within the adiabatic connection fluctuation-dissipation theory (ACFDT), we investigate the adsorption of graphene sheets on h-BN substrates from first-principles. In detail, we obtain adhesion energies for different crystallographic stacking configurations and compare the results to experiments. Analyzing the elastic properties of graphene and h-BN, we discuss possible mechanisms leading to stacking disorder.