Synergistic effect of band convergence and carrier transport on enhancing the thermoelectric performance of Ga doped CuTe at medium temperatures.

Recent advances in high performance thermoelectric materials have garnered unprecedented attention owing to their capability of direct transformation of heat energy to useful electricity. Copper Telluride (CuTe), a member of the chalcogenide family has emerged as a state-of-the-art thermoelectric material with low thermal conductivity and high thermoelectric (TE) performance, however, this material exhibits exceptional transport properties only at very high temperatures. In this study, we have investigated the synergistic effects of Ga doping on the TE performance by first principles calculations along with experimental validations. The DFT (Density Functional Theory) calculations predicted that Ga doping, within considerable limits enhanced the electrical conductivity and Seebeck coefficients in CuTe. This proof of concept was validated by experimental synthesis of Ga doped CuTe by simple direct annealing for shorter durations of 48 hours at 1120 ºC  (~1/4) than in previous work and subsequent thermoelectric characterization. The enhanced electrical conductivity, thermopower, and moderate thermal conductivities led to the optimized TE performance in 3 atomic % Ga doping (CuGaTe), exhibiting a ZT value of 0.46 at 600 K, almost three times that of pristine CuTe in this temperature range. This comprehensive study provides the platform for developing new low-cost and energy efficient TE materials with enhanced ZT performance in medium temperature applications.