Assessing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys from the first-principles prospective

Abstract In this work, we report the structural, electronic, elastic, and thermoelectric properties of half-Heusler-like PtTiSn and PdLaBi ternary transition metals compounds by combining first-principles density functional theory (DFT) and semi-classical Boltzmann transport theory. The present calculations revealed indirect narrow band gaps arising from transitions from Γ to X for these alloys. These narrow band gaps imply that these materials can be applicable in thermoelectricity. Our calculated elastic constants for both PtTiSn and PdLaBi alloys were subjected to Born-mechanically stable conditions, which affirmed that they are mechanically stable. Both Pugh’s ratio and Poisson’s ratio agreed that both PtTiSn and PdLaBi alloys are ductile materials. We also established the dynamical stability of these alloys. Besides all these, the results of the Seebeck coefficient and power factor against the carrier concentrations in a wide range of temperature 100 to 1200 K were reported and analyzed. In PtTiSn alloy, at carrier concentration of 1 E + 20 to 1 E + 22 , hole is the majority carrier. This work confirmed that both PtTiSn and PdLaBi alloys are potential thermoelectric materials.