Characterization of thermal transport in low-dimensional boron nitride nanostructures

Abstract

Recent advances in the synthesis of hexagonal boron nitride (BN) based nanostructures, similar to graphene, graphene nanoribbons, and nanotubes, have attracted significant interest into characterization of these materials. While electronic and optical properties of BN-based materials have been widely studied, the thermal transport has not been thoroughly investigated. In this paper, the thermal transport properties of these BN nanostructures are systematically studied using equilibrium molecular dynamics with a Tersoff-type empirical interatomic potential which is re-parametrized to represent experimental structure and phonon dispersion of two-dimensional hexagonal BN. Our simulations show that BN nanostructures have considerably high thermal conductivities but are still quite lower than carbon-based counterparts. Qualitatively, however, the thermal conductivity of carbon and BN nanoribbons display similar behavior with respect to the variation of width and edge structure (zigzag and armchair). Additionally, thermal conductivities of $(10,10)$ and $(10,0)$ nanotubes, both carbon and BN, are found to have very weak dependence on their chirality.