Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study

TL;DR

This study uses ab initio calculations to reveal that arsenene, a 2D honeycomb arsenic structure, has highly anisotropic thermal conductivity, making it promising for thermal management and thermoelectric applications.

Contribution

It provides the first ab initio prediction of arsenene's highly anisotropic thermal conductivity and phonon transport properties.

Findings

Thermal conductivity of 30.4 W/mK along zigzag and 7.8 W/mK along armchair directions.

Main phonon mean free paths are between 20 nm and 1 μm for zigzag, and 20-100 nm for armchair.

Arsenene exhibits low, anisotropic thermal conductivity and high electron mobility, suitable for various applications.

Abstract

Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio} calculations. Solving the Boltzmann transport equation for phonons, we predict a highly anisotropic thermal conductivity, of $30.4$ and $7.8$ W/mK along the zigzag and armchair directions, respectively at room temperature. Our calculations reveal that phonons with mean free paths between $20$ nm and $1$ $\mu$m provide the main contribution to the large thermal conductivity in the zig-zag direction, mean free paths of phonons contributing to heat transport in the armchair directions range between $20$ and $100$ nm. The obtained low and anisotropic thermal conductivity, and feasibility of synthesis, in addition to other reports on high electron mobility, make arsenene a promising material for a variety of applications, including thermal management and thermoelectric devices.