Abstract
Half-Heuslers (HH) have found ever-increasing popularity as high temperature thermoelectric (TE) materials. In this paper, the electron and phonon transport equations are solved to understand the thermoelectric character of the PtXSn (X = Zr, Hf) compounds. Here, we have elucidated the phonon stability, electronic properties, thermoelectric response from lattice thermal conductivity, and phonon dependent parameters. The PtXSn compounds reveal an indirect bandgap semiconducting nature with a gap of 1.23 eV and 0.94 eV for PtZrSn and PtHfSn, respectively. At room temperature, a low magnitude of lattice thermal conductivity (κl) for PtZrSn (16.96 W/mK) and PtHfSn (10.04 W/mK) compounds is observed. The calculated maximum value of ZT is 0.57 and 0.24 observed for PtHfSn and 0.24 PtZrSn, respectively. Our present investigation demonstrate that the PtHfSn compound is potentially a favorable candidate for high-temperature power generation.
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