First-principles investigation on the thermoelectric performance of half-Heusler compound CuLiX(X = Se, Te).

The remarkable thermoelectric performance is predicted for half-Heusler (HH) compounds of CuLiX (X = Se, Te) based on the first-principles calculation, the deformation potential (DP) theory, and semi-classical Boltzmann theory. The Slack model is employed to evaluate the lattice thermal conductivity and the result is in good agreement with the previously reported data. The results of mechanical properties demonstrate that CuLiSe is ductile but CuLiTe is brittle. The relaxation time and the carrier mobility are calculated with DP theory. The electrical and thermal conductivities are obtained by using the semi-classical Boltzmann theory based on the relaxation approximation. The Seebeck coefficient and power factor are obtained and their characters are analyzed. The dimensionless figure of merits (ZT) is obtained for the p- and n-type CuLiX. The maximum ZT of 2.65 can be achieved for n-type CuLiTe at the carrier concentration of 3.19 × 10 cm and 900 K, which indicates that this compound is a very promising candidate for the highly efficient thermoelectric materials.