Comparison of electronic and thermoelectric properties of RhTiAs and RhTiSb in bulk and their [111] films

Mechanical, electronic, and thermoelectric properties of the RhTiZ (Z = As, Sb) compounds and their [111] thin films have been calculated based on the DFT framework. The RhTiZ (Z = As, Sb) bulk structures have stability in the mechanical and thermodynamic viewpoints, with 1.1 eV and 0.98 eV energy gaps, respectively. Their thermoelectric behaviors referred to the proper ZT and power factor at high temperatures suitable for power generators. Most of the RhTiZ (Z = As, Sb) [111] films have a half-metallic nature, while the γ-phase cases have magnetic moments than others. The γ-phase RhTiSb has a suitable figure of merit and power factor for cooling applications.