▎ 摘　　要

The electronic structures of novel heterostructures, namely, Conductive Gold plate "graphene-Au van der Waals (vdW) interfaces, have been studied using density functional theory. Dispersion-corrected PBE-D2 functionals are used to describe the phonon spectrum and binding energies, Ab initio molecular dynamics simulations reveal that the vdW framework is preserved till 1200 K Beymond T = 1200 K, a transition of the quasiplanar Au into the three-dimensional cluster-like structure is observed. A dielectric capacitor is designed by placing 1-4 hexagonal boron nitride (h-BN) monolayers between graphene and Au conductive plates. Charge separation between the Au and graphene plates is carried out, under the effect of an external field normal to the graphene-h-BN-Au interface. The gravimetric capacitances are computed as C-r = 7.6 mu F/g and C-2 = 3.2 mu F/g for h-BN bilayers with the Au-graphene heterostructures. The capacitive behavior shows strong deviations from the classical charging models and exemplifies the importance of quantum phenomenon at short; contacts, which eventually nullifies at large interelectrode distances. The graphene-Au interface is predicted to be an exciting vdW heterostructure with a potential application as a dielectric capacitor.