Rhodium-based half-Heusler alloys as thermoelectric materials

Thermoelectric phenomena provide an alternative for power generation and refrigeration, which could be the best solution to the energy crisis by utilizing waste heat energy in the near future. In this study, we have investigated the structural, elastic, electronic, and thermoelectric properties of 18-valence electron count rhodium-based half-Heusler alloys focusing on RhTiP, RhTiAs, RhTiSb, and RhTiBi. The non-existence of imaginary frequencies in the phonon dispersion curve for these systems verifies that they are structurally stable. RhTiP is ductile, while others are brittle. The alloys are semiconducting with indirect band gaps ranging from 0.94 to 1.01 eV. While considering thermoelectricity, we discovered that p-type doping is more favorable in improving the thermoelectric properties. The calculated power factor values with p-type doping are comparable to some of the reported half-Heusler materials. The optimum figure of merit ZT is ∼1 for RhTiBi, and in between ∼(0.38-0.67) for RhTiP, RhTiAs, and RhTiSb. The low thermal conductivities and sufficiently large value of power factor of these alloys suggest that they are promising thermoelectric materials for use in thermoelectric applications.