Insights into the interfacial thermal transport properties of in-plane graphene/h-BN heterostructure with grain boundary

Abstract

The interfacial thermal energy transport ability of graphene (GR)/hexagonal boron nitride (h-BN) heterostructure with different symmetric tilt grain boundaries (GBs) at the interface was explored using molecular dynamics (MD) simulations. The effects of tilt angle and interface atomic connection type on the interfacial thermal conductance (ITC) for the GR/h-BN heterostructure were considered. The results show that the symmetric tilt grain boundaries at the interface reduce the ITC of the GR/h-BN heterostructure, as the symmetric tilt grain boundaries decrease the overlap of in-plane phonon density of states (PDOS) of atoms near the interface. Meanwhile, the interfacial thermal energy transport ability of Model II is superior to Model I. As in the process of heat energy transport, the energy at the interface of model I is higher and more concentrated, which restricts phonons from moving through the interface. For Model II, it is worth noting that at large tilt angles (i.e., 59.04° and 60°) the symmetric tilt grain boundaries have little influence on the ITC.