Theoretical prediction of thermal transport in BC2N monolayer

Abstract

The hybrids of hexagonal boron nitride and graphene have drawn great attentions recently, owing to their many desirable electronic properties, such as a layer-dependent direct bandgap and high carrier mobility. However, the thermal transport properties of them are less investigated and almost unknown. Herein, we implement molecular dynamics simulation to study the thermal transport in one of these hybrids, BC2N at the first time, including size, temperature and strain effects on the thermal conductivity of BC2N monolayer. We found that BC2N owns a strong anisotropy of in-plane thermal transport and the in-plane phonon modes dominate the heat transport, contributing more than 80% in the unstrained BC2N monolayer at room temperature. Furthermore, for some two-dimensional materials like silicene, the buckled structure is considered as the main reason for the enhanced thermal conductivity resulted from the tensile strain; however, as a planar two-dimensional material without the buckled structure, the enhancement of thermal conductivity of BC2N is also observed when applying a small tensile strain, which is very interesting and suggests that the buckled structure is not the only mechanism for the tensile strain induced thermal conductivity enhancement. Our findings supplement the influence of strain on phonon transport at nanoscale, and show the BC2N as a competent candidate for energy devices and electronic thermal management.