Étude des propriétés structurales et électroniques de l’hétérostructure graphène/nitrure de bore bidimensionnel (G/hBN)

Abstract

The integration of graphene with hexagonal boron nitride (hBN) in a two-dimensional (2D) heterostructure presents a promising avenue for the development of advanced electronic and optoelectronic devices. This study investigates the structural and electronic properties of the graphene/hBN heterostructure through first-principles calculations. The graphene/hBN heterostructure exhibits unique characteristics owing to the complementary properties of its constituent layers: graphene's semi-metal and hBN's semiconductor. Structurally, the heterostructure is characterized by a lattice mismatch of approximately 1.672 %. This periodic superlattice significantly influences the electronic properties of the combined system. Density functional theory (DFT) calculations reveal a slight band gap opening in graphene due to the interaction with hBN, which is pivotal for semiconducting applications. The Van der Waals interactions between the layers ensure that the intrinsic properties of graphene are largely preserved while gaining additional benefits from the hBN substrate.