Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to analyze how size, strain, and vacancies influence the thermal conductivity of armchair black phosphorus nanotubes, revealing key factors affecting phonon transport.

Contribution

It provides new insights into the effects of size, strain, and vacancies on thermal conductivity of black phosphorus nanotubes using molecular dynamics.

Findings

Thermal conductivity strongly depends on nanotube size and diameter.

Axial tensile strain enhances thermal transport.

Vacancies significantly reduce thermal conductivity.

Abstract

The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that the thermal conductivity has a remarkable size effect because of the restricted paths for phonon transport, strongly depending on the diameter and length of nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. On the contrary, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of nanotube. In addition, the thermal conductivity is dramatically reduced by single vacancies, especially upon high defect concentrations.