Thermal transport of amorphous carbon and boron-nitride monolayers (2110.08487v2)

Abstract: Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural disorder induces localization of electrons and phonons and alters the electronic, mechanical, thermal, and magnetic properties. Here we calculate the in-plane thermal conductivity of both monolayer carbon and monolayer boron nitride in the amorphous form, by reverse nonequilibrium molecular dynamics simulations. We find that the thermal conductivity of both monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (ma-BN) are about two orders of magnitude smaller than their crystalline counterparts. Moreover, the ultralow thermal conductivity is independent of the temperature due to the extremely short phonon mean free path in these amorphous materials. The relation between the structure disorder and the reduction of the thermal conductivity is analyzed in terms of the vibrational density of states and the participation ratio. ma-BN shows strong vibrational localization across the frequency range, while MAC exhibits a unique extended G' mode at high frequency due to its sp2 hybridization and the broken E2g symmetry. The present results pave the way for potential applications of MAC and ma-BN in thermal management.