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

The structural and thermal properties of bulk Td–WTe2 have been studied by using first-principles calculations based on the simple Klemens model and an iterative self-consistent method. Both methods show that lattice thermal conductivity is anisotropic, with the highest value in the (001) plane, and lowest one along the c-axis at 300 K. The calculated average thermal conductivity of WTe2 is in agreement with the experimental measurement. The size dependent thermal conductivity shows that nanostructuring of WTe2 can possibly further decrease the lattice thermal conductivity, which can improve the thermoelectric efficiency. Such extremely low thermal conductivity, even much lower than WSe2, makes WTe2 having many potential applications in thermal insulation and thermoelectric materials.