First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrP

Abstract

In this work, we use density functional theory together with semi-classical Boltzmann transport calculations to investigate the structural, electronic, mechanical, and thermoelectric properties of the half-Heusler TiIrP. Following its elastic properties, the semiconductor TiIrP compound is found to be mechanically stable. We have also investigated the dependence of the electrical transport properties on chemical potential at different temperatures. TiIrP has a maximum power factor of 1.79 × 1012 Wcm−1K−2s−1 at 800 K, which corresponds to the p-type. The results indicate that the TiIrP compound will perform better when p-type doped.