Phonon thermal transport in bilayer polycrystalline graphene nanoribbons: effects of interlayer interaction, grain size, and vacancy defects

Abstract

In this paper, molecular dynamics simulations have been employed to investigate the phonon thermal transport in bilayer polycrystalline graphene nanoribbon (pGNR/pGNR), compared with bilayer graphene nanoribbon (GNR/GNR) and pGNR/GNR heterostructure. The interfacial thermal resistance (ITR) of bilayer structures was also calculated using the heat dissipation method. The effects of interlayer interaction, grain size, and vacancy defects on ITR and in-plane phonon thermal conductivity of bilayer structures were investigated. It was found that the ITR as well as in-plane phonon thermal conductivity of pGNR/pGNR was less than that of pGNR/GNR and much less than that of GNR/GNR, for the same size. For the studied bilayer structures, both the ITR and in-plane phonon thermal conductivity decrease with increasing interlayer interactions. Moreover, ITR increases with increasing grain area size whereas decreases with increasing vacancy defects in pGNR-based bilayers. The introduction of pGNR interface roughness and vacancy defects results in an enhanced phonon coupling in pGNR-based bilayers compared to pure GNR/GNR bilayers. Presented simulation investigations will help to understand the interlayer thermal transport properties of polycrystalline graphene and provide essential guidance for experimentally regulating phonon thermal transport between layers of polycrystalline graphene.