Structural and elastic properties of hybrid bilayer graphene/h-BN with different interlayer distances using DFT

Abstract

Importance of synthesizing graphene-substrate hybrid structure to open a band gap in graphene and apply them in novel nanoelectronic devices is undeniable. Graphene/hexagonal boron-nitride (h-BN) hybrid bilayer is an important type of these structures. The synthesized h-BN/graphene is found to have interesting electrical properties which is very sensitive to the change of the interlayer distance. This has encourages researchers to tune the energy and band gap of such structures. A change in the interlayer distance can also alter the mechanical properties, considerably, due to the variation of interaction energies. The current study is aimed to characterize the mechanical properties variation with interlayer distance change for h-BN/graphene hybrid bilayer structure. To this end, density functional theory calculations are employed within the generalized gradient approximation (GGA) framework. The results demonstrate that there are different possible equilibrium interlayer distances between layers related to two types of layer configuration, i.e. AA and AB. It is found that increasing the interlayer distance causes reduction of Young’s modulus. Also, Young’s modulus of hybrid structure is approximately between those of graphene/graphene and h-BN/h-BN bilayer structures and also lower than pristine monolayer graphene and graphite. Unlike the pure bilayer structures, Poisson’s ratio of hybrid bilayer structure is found to be higher than those of pristine monolayer graphene and h-BN nanosheets.