Thermal transports of one-dimensional ultrathin carbon structures

TL;DR

This study investigates the thermal conductance of one-dimensional ultrathin carbon structures like atomic chains, benzene polymers, and nanothreads, revealing how their phonon transport depends on structural connectivity and introducing a simple model for analysis.

Contribution

It introduces a force-constant model to explain phonon transport in 1D ultrathin carbon structures, providing insights into their thermal properties and a method for future analysis.

Findings

Thermal conductance ranges from 0.24 to 1.00 nW/K at 300 K.

Phonon transport depends strongly on connectivity styles.

The force-constant model effectively explains transport processes.

Abstract

Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have been rarely explored. Here, we systematically study their thermal conductance by combining the nonequilibrium Green's function and force field methods. The thermal conductance varies from 0.24 to 1.00 nW/K at 300 K, and phonon transport in the linear benzene polymers and carbon nanothreads is strongly dependent on the connectivity styles between the benzene rings. We propose a simple 1D model, namely force-constant model, that explains the complicated transport processes in these structures. Our study not only reveals intrinsic mechanisms of phonon transport in these carbon structures, but also provides an effective method to analyze thermal properties of other 1D ultrathin structures made of only several atomic chains.