Thermal Transfer in Graphene-Interfaced Materials: Contact Resistance and Interface Engineering

We investigate here heat transfer across interfaces consisting of single- and few-layer graphene sheets between silicon carbides by performing nonequilibrium molecular dynamics simulations. The interfacial thermal conducitivity κI is calculated by considering graphene layers as an interfacial phase. The results indicate that κI decreases with its thickness and heat flux but increases with the environmental temperature. Interface engineering of κI is explored by intercalating molecules between graphene layers. These guest molecules decouple electronic states across the interface, but tune κI slightly, leading to a thermally transparent but electronically insulating interface. These results provide a fundamental understanding in thermal transport across weakly bound interfaces, and design recipes for multifunctional thermal interface materials, composites and thermal management in graphene-based devices.