MOLECULAR DYNAMICS STUDY OF THE THERMAL TRANSPORT PROPERTIES IN THE GRAPHENE/C3N MULTILAYER IN-PLANE HETEROSTRUCTURES

Abstract

We investigated the interfacial thermal conductance of the graphene/C₃N multilayer in-plane heterostructures by nonequilibrium molecular dynamics simulation. The results showed that the interfacial thermal conductance is 12.97 GW/(m²·K) and the thermal rectification ratio is 23.80% in the bilayer of the multilayer parallel stacked heterostructure. The interfacial thermal conductance and the thermal rectification ratio of the multilayer staggered stacked heterostructure decreased with number of the layers increasing and both convergent as the layers. The phonon participation ratio and interaction energy of two stacking types exhibits a similar trend with interfacial thermal conductance as the number of layers changes. The interfacial thermal conductance of both structures is raised substantially with temperature. The interfacial thermal conductance of multilayer heterostructures could be adjusted by altering the defect type, concentration, and distribution proportion and the changes in phonon activities were investigated through phonon density of states and overlap factor S. This work proves the reference for thermal management applications in microelectronic devices.