Thermal transport across graphene/SiC interface: effects of atomic bond and crystallinity of substrate

The effect of interatomic interaction between graphene and 4H-SiC on their interfacial thermal transport is investigated by empirical molecular dynamics simulation. Two magnitudes of interfacial thermal conductance (ITC) improvement are observed for graphene/4H-SiC interface interacting through covalent bonds than through van der Waals interaction, which can be explained by the bond strength and the number of covalent bonds. Besides, it is found that the ITC of covalent graphene/C-terminated SiC is larger than that Si-terminated SiC, which is due to the stronger bond strength of C-C than that of C-Si. The effect of crystallinity of the substrate is studied, and the result shows that the ITC of graphene/a-SiC is higher than that of graphene/c-SiC. These results are crucial to the understanding of thermal transport across graphene interfaces, which are useful for thermal design in graphene-based transistors.