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arXiv · 1508.01856

Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study

M. Zeraati·S. M. Vaez Allaei·I. Abdolhosseini Sarsari·M. Pourfath·D. Donadio
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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.

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M. Zeraati, S. M. Vaez Allaei, I. Abdolhosseini Sarsari, M. Pourfath, D. Donadio. 2015-08-08. Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study. https://doi.org/10.1103/physrevb.93.085424

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