Energetic and thermal properties of tilt grain boundaries in graphene/hexagonal boron nitride heterostructures

Abstract

Graphene/hexagonal boron nitride (G/h-BN) heterostructure has attracted tremendous research efforts owing to its great potential for applications in nanoscale electronic devices. In such hybrid materials, tilt grain boundaries (GBs) between graphene and h-BN grains may have unique physical properties, which have not been well understood. Here we have conducted non-equilibrium molecular dynamics simulations to study the energetic and thermal properties of tilt GBs in G/h-BN heterostructures. The effect of misorientation angles of tilt GBs on both GB energy and interfacial thermal conductance are investigated.