Phonon Thermal Transport at Interfaces of Graphene/Quasi-Hexagonal Phase Fullerene Heterostructure

Abstract In this study, we employed molecular dynamics simulations to investigate the interfacial thermal conductance (ITC) and phonon transport of heterostructures composed of graphene (GE) and quasi-hexagonal phase fullerene (qHPC 60 ). We examined the effects of size, interface interaction coefficients, and thermal equilibrium time on the ITC of the GE/qHPC 60 heterostructure. The simulation results of ITC between GE and qHPC 60 under different interlayer interaction coefficients show that an increase in interlayer interaction strength leads to a significant increase in the ITC of the heterostructure. Also, the time required for the two components to reach thermal equilibrium decreases as the interlayer interaction coefficient increases. This is attributed to the increased van der Waals forces between them, which enhance the heat transfer capability. Finally, we explored the ITC differences between the GE/qHPC 60 /GE sandwich structure and the GE/qHPC 60 , GE/GE, and qHPC 60 /qHPC 60 bilayer structures. The interlayer interaction strength between GE and qHPC 60 layers is significantly weaker than that between the GE bilayer, leading to a reduction in ITC of GE/qHPC 60 heterostructure compared to the GE bilayer. However, higher ITC is found in the qHPC 60 /qHPC 60 bilayer due to the AB stacking pattern with large interlayer interaction. This study provides insights into the potential applications of qHPC 60 based layer structures in thermal interface materials fields.