Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures

Abstract

Graphene, as a passivation layer, can be used to protect the black phosphorus from the chemical reaction with surrounding oxygen and water. However, black phosphorus and graphene heterostructures have low efficiency of heat dissipation due to its intrinsic high thermal resistance at the interfaces. The accumulated energy from Joule heat has to be removed efficiently to avoid the malfunction of the devices. Therefore, it is of significance to investigate the interfacial thermal dissipation properties and manipulate the properties by interfacial engineering on demand. In this work, the interfacial thermal conductance between few-layer black phosphorus and graphene is studied extensively using molecular dynamics simulations. Two critical parameters, the critical power Pcr to maintain thermal stability and the maximum heat power density Pmax with which the system can be loaded, are identified. Our results show that interfacial thermal conductance can be effectively tuned in a wide range with external strains and interracial defects. The compressive strain can enhance the interfacial thermal conductance by one order of magnitude, while interface defects give a two-fold increase. These findings could provide guidelines in heat dissipation and interfacial engineering for thermal conductance manipulation of black phosphorus-graphene heterostructure-based devices.