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

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.