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

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 (qHPC₆₀). We examined the effects of size, interface interaction coefficients, and thermal equilibrium time on the ITC of the GE/qHPC₆₀ heterostructure. The simulation results of ITC between GE and qHPC₆₀ 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/qHPC₆₀/GE sandwich structure and the GE/qHPC₆₀, GE/GE, and qHPC₆₀/qHPC₆₀ bilayer structures. The interlayer interaction strength between GE and qHPC₆₀ layers is significantly weaker than that between the GE bilayer, leading to a reduction in ITC of GE/qHPC₆₀ heterostructure compared to the GE bilayer. However, higher ITC is found in the qHPC₆₀/qHPC₆₀ bilayer due to the AB stacking pattern with large interlayer interaction. This study provides insights into the potential applications of qHPC₆₀ based layer structures in thermal interface materials fields.