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<p>Nickel and yttrium-based half-Heusler (hH) materials NiYP, NiYAs and NiYBi have been investigated using density functional theory&#xa0;(DFT). The study is based on the first-principles approach that works within the substructure of Quantum Espresso. The properties explored in the present work include structural, electronic, thermoelectric, elastic and vibrational properties. The study focuses on NiYP, NiYAs and NiYBi at ambient conditions, i.e., 0 GPa pressure. The electronic band structure of the half-Heusler materials indicates that they are indirect bandgap semiconductors with bandgaps of 0.8 eV for NiYP, 0.6 eV for NiYAs and 0.2 eV for NiYBi. The phonon dispersion curves show that compounds are stable in an MgAgAs-type cubic structure. The thermoelectric properties reveal a high figure of merit in these compounds with obtained values of 0.67, 0.54 and 0.34, respectively, for NiYP, NiYAs and NiYBi at 800 K. The study provides a detailed analysis of the properties of Heusler compounds NiYZ (where Z = P, As and Bi). Overall, the present study contributes towards a better understanding of Ni-based Heusler materials and their applications in thermoelectric&#xa0;(TE) devices.</p>

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Exploration of thermoelectricity in nickel-based half Heusler materials NiYP, NiYAs and NiYBi

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Yashi Jain,
  • Mani Bhardwaj,
  • Rajnish Kurchania

摘要

Nickel and yttrium-based half-Heusler (hH) materials NiYP, NiYAs and NiYBi have been investigated using density functional theory (DFT). The study is based on the first-principles approach that works within the substructure of Quantum Espresso. The properties explored in the present work include structural, electronic, thermoelectric, elastic and vibrational properties. The study focuses on NiYP, NiYAs and NiYBi at ambient conditions, i.e., 0 GPa pressure. The electronic band structure of the half-Heusler materials indicates that they are indirect bandgap semiconductors with bandgaps of 0.8 eV for NiYP, 0.6 eV for NiYAs and 0.2 eV for NiYBi. The phonon dispersion curves show that compounds are stable in an MgAgAs-type cubic structure. The thermoelectric properties reveal a high figure of merit in these compounds with obtained values of 0.67, 0.54 and 0.34, respectively, for NiYP, NiYAs and NiYBi at 800 K. The study provides a detailed analysis of the properties of Heusler compounds NiYZ (where Z = P, As and Bi). Overall, the present study contributes towards a better understanding of Ni-based Heusler materials and their applications in thermoelectric (TE) devices.