We predict a high thermoelectric efficiency of HfTe, based on the first-principles calculations of the electronic structure and thermal conductivity, and the transport coefficients obtained by using the semi-classical Boltzmann transport theory in a wide temperature and carrier concentration range. The lattice thermal conductivity is calculated based on the Slack model and the result is in good agreement with the experimental value. The results of all the thermoelectric transport coefficients demonstrate anisotropic characteristics with the obvious small values along with thedirection. The figure of meritcomputed with a temperature-dependent relaxation time can reach 2.68 along with thedirection of the n-type HfTeat 300 K and an optimal carrier concentration of 5.80 × 10cm. The Seebeck thermopower coefficients are between 100 and 300V Kat the optimal carrier concentration, but can reach nearly 1000V Kat low concentration. Therefore, HfTecould achieve high thermoelectric performance at room temperature by controlling the transport direction and carrier concentration.
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