Structural and electronic properties of a two-dimensional hybrid system of graphene and hexagonal boron nitride: A first-principles study

Abstract

Despite the excellent properties of graphene, graphene based electronic devices are yet to be realized, one of the reason for such is the absence of band gap in graphene. Due to its large band gap, hexagonal boron nitride (h-BN) is not suitable for electronic application. Here, we present a new method of tailoring the electronic properties of both graphene and h-BN by making a 2-d hybrid containing both materials. In this study, we investigate the structural and electronic properties of graphene/h-BN lateral hybrid using DFT at different proportions. Our result shows that, as the proportion of h-BN in the hybrid is increased, band gap opens in the range of 0.64 - 1.1 eV. This suggest that our hybrid is semiconducting and can be used for different electronic applications. Even though the structural parameters of the hybrid changes with increasing concentration of h-BN, the formation energy of the hybrid increases as the proportion of h-BN in the hybrid is increased, thus this proposed hybrid is very stable.