Unveiling the thermal transport properties of Biphenylene nanotubes: A molecular dynamics study

TL;DR

This study investigates the thermal transport properties of biphenylene nanotubes using molecular dynamics simulations, revealing significantly lower thermal conductivity compared to carbon nanotubes due to atomic structure effects.

Contribution

It provides the first detailed analysis of thermal conductivity in biphenylene nanotubes, highlighting the influence of geometry and temperature on phonon transport mechanisms.

Findings

Thermal conductivity of BPNNTs is about 100 W/m.K for armchair and 90 W/m.K for zigzag configurations.

BPNNTs exhibit at least an order of magnitude lower thermal conductivity than SWCNTs.

Phonon dispersion and vibrational analysis explain the reduced phonon group velocities in BPNNTs.

Abstract

Biphenylene nanotubes (BPNNTs) represent a novel class of carbon-based nanomaterials, constructed by rolling a biphenylene network (BPN) monolayer into a one-dimensional tubular structure. In this study, the thermal transport properties of BPNNTs are investigated using reverse non-equilibrium molecular dynamics simulations. At room temperature, the lattice thermal conductivity of armchair and zigzag BPNNTs is found to be approximately 100 W/m.K and 90 W/m.K, respectively. These values are at least one order of magnitude lower than those reported for single-walled carbon nanotubes (SWCNTs). This significant reduction is attributed to the unique atomic arrangement of BPNNTs, which leads to a substantially lower phonon group velocity. Furthermore, the effects of nanotube length, diameter, and temperature on thermal transport are systematically analyzed. To elucidate the mechanisms underlying the geometry- and temperature-dependent thermal behavior, a comprehensive analysis of phonon dispersion relations, vibrational density of states, and phonon group velocities is conducted. This study offers valuable insight into the thermal transport properties of BPNNTs, with implications for thermal management and energy-related applications.