The structural and thermal properties of bulk Td-WTe 2 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 WTe 2 is in agreement with the experimental measurement. The size dependent thermal conductivity shows that nanostructuring of WTe 2 can possibly further decrease the lattice thermal conductivity, which can improve the thermoelectric efficiency. Such extremely low thermal conductivity, even much lower than WSe 2 , makes WTe 2 having many potential applications in thermal insulation and thermoelectric materials.
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