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<p>This study presents a comprehensive computational investigation of the structural, electronic, optical, and thermoelectric properties of PtTaAl half-Heusler compound for potential clean energy applications. Using density functional theory (DFT) within the WIEN2k computational framework, supported by the PBE-GGA and mBJ exchange–correlation approximations, the structural stability of PtTaAl was examined across α, β, and γ atomic configurations. Volume optimization and formation-energy analysis reveal that the γ-phase is the most thermodynamically stable configuration, exhibiting negative formation energy that confirms the feasibility of experimental synthesis. Electronic band structure calculations show that PtTaAl behaves like a direct-band-gap semiconductor with a band gap of 0.60&#xa0;eV (PBE-GGA) and 0.71&#xa0;eV (mBJ). Density of states analysis further indicates that the d-states of Pt atoms dominate contributions near the Fermi level. Thermoelectric properties, computed using BoltzTraP based on semiclassical Boltzmann transport theory, demonstrate that PtTaAl exhibits promising thermoelectric behavior. The results highlight the material’s strong suitability for medium-to-high-temperature waste-heat recovery and renewable energy conversion. Optical analysis further confirms the potential of PtTaAl for optoelectronic applications. Overall, this research provides a detailed computational report on PtTaAl, establishing it as a viable and efficient candidate for thermoelectric and clean-energy technologies. The findings also create a solid foundation for future experimental validation and materials design involving half-Heuslers.</p>

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First Principles Investigation of PtTaAl Half-Heusler: Structural, Electronic, Optical, and Thermoelectric Properties for High-Performance Medium-to-High-Temperature Clean Energy and Waste-Heat Recovery Applications

  • 期刊论文

  • 发表日期：

    2026年5月19日

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  • Nelson O. Nenuwe,
  • Oghogho W. Omagbemi

摘要

This study presents a comprehensive computational investigation of the structural, electronic, optical, and thermoelectric properties of PtTaAl half-Heusler compound for potential clean energy applications. Using density functional theory (DFT) within the WIEN2k computational framework, supported by the PBE-GGA and mBJ exchange–correlation approximations, the structural stability of PtTaAl was examined across α, β, and γ atomic configurations. Volume optimization and formation-energy analysis reveal that the γ-phase is the most thermodynamically stable configuration, exhibiting negative formation energy that confirms the feasibility of experimental synthesis. Electronic band structure calculations show that PtTaAl behaves like a direct-band-gap semiconductor with a band gap of 0.60 eV (PBE-GGA) and 0.71 eV (mBJ). Density of states analysis further indicates that the d-states of Pt atoms dominate contributions near the Fermi level. Thermoelectric properties, computed using BoltzTraP based on semiclassical Boltzmann transport theory, demonstrate that PtTaAl exhibits promising thermoelectric behavior. The results highlight the material’s strong suitability for medium-to-high-temperature waste-heat recovery and renewable energy conversion. Optical analysis further confirms the potential of PtTaAl for optoelectronic applications. Overall, this research provides a detailed computational report on PtTaAl, establishing it as a viable and efficient candidate for thermoelectric and clean-energy technologies. The findings also create a solid foundation for future experimental validation and materials design involving half-Heuslers.