Study of structural, electronic, & thermoelectric properties of half-heusler alloy ZrSiPt: A first principles study

In this work, we have studied the structural, electronic, and thermoelectric properties of the half-Heusler compound ZrSiPt using first-principles density functional theory calculations. Our calculations show that ZrSiPt is a semiconductor with a small band gap. Its electronic states near the Fermi level are mainly contributed by Zr-d and Pt-d orbitals. Phonon dispersion confirms that the compound is mechanically and dynamically stable, as indicated by the absence of imaginary phonon modes. Boltzmann transport calculations within the constant relaxation time approximation show the highest Seebeck coefficient of 1569 μV/K at 300 K. The highest electrical conductivity per relaxation time is 5.048 × 1020 S m−1 s−1 at 300 K. Further, the highest power factor reaches 1.14 × 1012 W m−1 K−2 s−1 at 300 K, indicating promising thermoelectric performance. Our results show that moderate tuning in ZrSiPt will enhance the thermoelectric performance, which is beneficial for future thermoelectric applications.