Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to explore how various factors like temperature, length, diameter, strain, and chirality influence thermal conductivity in one-dimensional carbon-boron nitride heterostructures, revealing ways to modulate heat transport.

Contribution

It provides the first systematic analysis of thermal conductivity modulation in 1D carbon-boron nitride heterostructures using molecular dynamics, highlighting key influencing factors.

Findings

Thermal conductivity depends strongly on temperature, length, and diameter.

Axial strain and van der Waals interaction can modulate thermal conductivity by up to 43% and 37%.

Chirality of nanotubes affects thermal transport properties.

Abstract

Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of carbon and boron nitride nanotubes is systematically investigated via molecular dynamics simulations. Thermal conductivity is found to have strong dependences on temperature, length and diameter. In addition, the axial strain and intensity of van der Waals interaction are demonstrated to be able to modulate thermal conductivity up to about 43% and 37%, respectively. Moreover, the dependence of thermal conductivity on the chirality of componential nanotubes is studied. These results are explained based on lattice dynamics insights. This work not only provides feasible strategies to modulate thermal conductivity, but also enhances the understanding of the fundamental physics of phonon transport in one-dimensional heterostructure.