Interfacial Thermal Conductance and Thermal Rectification of Hexagonal BCnN/Graphene In-Plane Heterojunctions

作者：Yingyan Zhang, Qing‐Xiang Pei, C.M. Wang, Chunhui Yang, Yong‐Wei Zhang · 发表于：The Journal of Physical Chemistry C · 年份：2018 · DOI：10.1021/acs.jpcc.8b08015 · 被引用次数：60 · 研究领域：Thermal properties of materials、Graphene research and applications、Advanced Thermoelectric Materials and Devices

Graphene and hexagonal BC n N ( n = 0, 1, 2), possessing a similar honeycomb crystal structure, can easily form in-plane BC n N/graphene heterojunctions, which exhibit many unique physical properties. In this paper, we investigate the interfacial thermal conductance and thermal rectification in three hexagonal BC n N/graphene heterostructures by using nonequilibrium molecular dynamics simulations. It is found that the interfacial bonding strength at the BC n N/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 BC n N/graphene heterostructures, which will be useful for future application of BC n N/graphene heterostructures in electronic and thermal devices.