▎ 摘　　要

Graphene and hexagonal BCnN (n = 0, 1, 2), possessing a similar honeycomb crystal structure, can easily form in-plane BCnN/graphene heterojunctions, which exhibit many unique physical properties. In this paper, we investigate the interfacial thermal conductance and thermal rectification in three hexagonal BCnN/graphene heterostructures by using nonequilibrium molecular dynamics simulations. It is found that the interfacial bonding strength at the BCnN/graphene interfaces plays a vital role in the interfacial thermal conduction. Among these three heterostructures, BCN/graphene heterojunction exhibits the highest interfacial thermal conductance due to its stronger interfacial bonding. It is also found that thermal rectification occurs in the heterostructures with the hexagonal boron nitride/graphene heterojunction having the highest thermal rectification factor. Remarkably, the interfacial thermal conductance of these heterojunctions can be tuned effectively by defect engineering. The present study reveals valuable insights into the thermal transport behavior of BCnN/graphene heterostructures, which will be useful for future application of BCnN/graphene heterostructures in electronic and thermal devices.