Effects of coating layers on the thermal transport in carbon nanotubes-based van der Waals heterostructures

Abstract

In this paper, we conduct a comprehensive investigation on the thermal transport in one-dimensional (1D) van der Waals (vdW) heterostructures by using non-equilibrium molecular dynamics simulations. As for the considered 1D vdW heterostructures having a base of (40,40) carbon nanotube (CNT), we find that the boron nitride nanotube (BNNT) coating can increase the thermal conductance of inner CNT base by 36%, while the molybdenum disulfide nanotube (MSNT) coating can reduce the thermal conductance by 47%. The different effects of nanotube coatings on the thermal transport behaviors of 1D vdW heterostructures are explained by the competition mechanism between the improved heat flux and the increased temperature gradient in 1D vdW heterostructures. The thermal transport in 1D vdW heterostructures containing three layers is also investigated. It is found that the coaxial BNNT-MSNT coating can significantly reduce the thermal conductance of inner CNT base by 61%, which is even larger than the influence of an individual MSNT coating. This work not only provides molecular insights into the heat transport behaviors of 1D vdW heterostructures but also provides guidance for the design of 1D vdW heterostructures with desired thermal properties.