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<p>This study explores the properties of newly identified Li-based quaternary Heusler compounds LiZrPtZ (Z = Al, Ga) to assess their suitability for high-temperature thermoelectric applications. Using density functional theory (DFT) in combination with Boltzmann transport equations, we systematically examined their structural, electronic, elastic, thermodynamic, and thermoelectric properties. The results confirm the stability of the face-centred cubic structures, with both compounds exhibiting indirect semiconducting band gaps of 1.743 and 1.748&#xa0;eV for LiZrPtAl and LiZrPtGa, respectively, as obtained using the HSE06 hybrid functional. Elastic and mechanical analyses demonstrate that these alloys are mechanically stable and ductile. Thermodynamic calculations indicate high Debye temperatures of 390.02&#xa0;K for LiZrPtAl and 348.58&#xa0;K for LiZrPtGa, and melting temperatures of 1707.62 and 1581.60&#xa0;K, respectively. Thermoelectric evaluations reveal promising figures of merit (ZT) of 0.59 and 0.52 for LiZrPtGa and LiZrPtAl, respectively, at 1500&#xa0;K. Collectively, these findings suggest that LiZrPtZ (Z = Al, Ga) compounds are promising candidates for sustainable energy harvesting and advanced thermoelectric technologies.</p>

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First-principles insights into LiZrPtZ (Z = Al, Ga) quaternary Heusler semiconductors for high-temperature thermoelectric applications

  • 期刊论文

  • 发表日期：

    2026年7月11日

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  • Khadidja Sassoui

摘要

This study explores the properties of newly identified Li-based quaternary Heusler compounds LiZrPtZ (Z = Al, Ga) to assess their suitability for high-temperature thermoelectric applications. Using density functional theory (DFT) in combination with Boltzmann transport equations, we systematically examined their structural, electronic, elastic, thermodynamic, and thermoelectric properties. The results confirm the stability of the face-centred cubic structures, with both compounds exhibiting indirect semiconducting band gaps of 1.743 and 1.748 eV for LiZrPtAl and LiZrPtGa, respectively, as obtained using the HSE06 hybrid functional. Elastic and mechanical analyses demonstrate that these alloys are mechanically stable and ductile. Thermodynamic calculations indicate high Debye temperatures of 390.02 K for LiZrPtAl and 348.58 K for LiZrPtGa, and melting temperatures of 1707.62 and 1581.60 K, respectively. Thermoelectric evaluations reveal promising figures of merit (ZT) of 0.59 and 0.52 for LiZrPtGa and LiZrPtAl, respectively, at 1500 K. Collectively, these findings suggest that LiZrPtZ (Z = Al, Ga) compounds are promising candidates for sustainable energy harvesting and advanced thermoelectric technologies.