As the search continues for novel, cheaper, more sustainable, and environmentally friendly thermoelectric materials in order to expand the range of applications of thermoelectric devices, the tetrahedrite mineral (Cu12Sb4S13) stands out as a potential candidate due to its high abundance, low toxicity, and good thermoelectric performance. Unfortunately, as most current thermoelectric materials achieve zTs above 1.0, ternary tetrahedrite is not a suitable alternative. Still, improvement of its thermoelectric performance has been achieved to zTs ≈ 1 via isovalent doping and composition tuning, but most studies were limited to a single doping element. This project explores the effects of simultaneous doping with nickel and selenium in the thermoelectric properties of tetrahedrite. Simulated properties for different stoichiometric contents of these dopants, as well as the measured thermoelectric properties of the correspondent materials, are reported. One of the samples, Cu11.5Ni0.5Sb4S12.5Se0.5, stands out with a high power factor = 1279.99 µW/m·K2 at 300 K. After estimating the thermal conductivity, a zT = 0.325 at 300 K was obtained for this composition, which is the highest for tetrahedrites for this temperature. However, analysis of the weighted mobility shows the presence of detrimental factors, such as grain boundaries, disorder, or ionized impurity scattering, pointing to the possibility of further improvements.
Keywords: electronic properties simulation; isovalent doping; tetrahedrite; thermoelectric power factor.