Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions

Heterostructuring, as a promising route to optimize the physical properties of 2D materials, has attracted great attention from the academic community. In this paper, we investigated the room-temperature in-plane and cross-plane phonon thermal transport in silicene/graphene van der Waals (vdW) heterostructures using molecular dynamics simulations. Our simulation results demonstrated that heat current along the graphene layer is remarkably larger than that along the silicene layer, which suggests that graphene dominates the thermal transport in silicene/graphene heterostructures. The in-plane phonon thermal conductivity of the silicene/graphene heterostructures could be a compromise between monolayer graphene and monolayer silicene. Heterostructuring can remarkably reduce the in-plane thermal conductivity of the graphene layer but increase the in-plane thermal conductivity of the silicene layer in heterobilayers compared with the freestanding monolayer counterparts because of their different structures. We also simulated the interlayer interaction strength effect on the in-plane phonon thermal conductivity and cross-plane interfacial thermal resistance of silicene/graphene heterostructures. Total in-plane phonon thermal conductivity and interfacial thermal resistance both decrease with the increase in the interlayer interaction strength in the silicene/graphene heterobilayers. In addition, the calculated interfacial thermal resistance shows the effect of the thermal transport direction across the interface. This study provides a useful reference for the thermal management regulation of 2D vdW heterostructures.