First-Principles Study of Lattice Thermal Conductivity of Td-WTe2

TL;DR

This study uses first-principles calculations to analyze the anisotropic lattice thermal conductivity of Td-WTe2, revealing potential for thermal insulation applications through nanostructuring.

Contribution

It provides the first detailed first-principles analysis of the thermal properties of Td-WTe2, highlighting its low and anisotropic thermal conductivity.

Findings

Thermal conductivity is highest along the a-axis and lowest along the c-axis at 300 K.

Nanostructuring WTe2 can further reduce its thermal conductivity.

WTe2 exhibits lower thermal conductivity than WSe2, making it suitable for thermoelectric insulation.

Abstract

The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along the c-axis at 300 K. Our calculated size dependent thermal conductivity shows that nanostructuring of WTe2 can possibly further decrease the lattice thermal conductivity. Such extremely low thermal conductivity, even much lower than WSe2, makes WTe2 attractive for use as thermal-insulation material for thermoelectric devices.