3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

Abstract

The 3D periodic graphene/h-BN(G/BN) heterostuctures were studied. The stacking forms between the graphene and h-BN layers were discussed. The varieties of the geometric and electronic configurations at the inter-face between graphene and h-BN layers were also reported. The metal-semiconductor transform of the G/BN material can be achieved by adjusting the stacking form of the h-BN layers or changing the proportion of graphene layers in the unit cell. An electrostatic potential well was found at the interface. Due to the potential well and the only dispersion correlation at the interface, the dielectric constant ε _zz in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.

Keywords

van der Waals heterostructure / Graphene / h-BN / Density functional theory / Electronic property

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