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<p>The continuous development of functional materials is motivated by the growing demands of energy technologies and optical communication networks. In this work, we present a comprehensive DFT-based investigation of two Ta-based double half-Heusler (DHH) alloys, Ta₂Ir₂AlSb and Ta₂Ir₂AlBi. The electronic band structures reveal direct semiconducting behavior with band gaps of 0.775&#xa0;eV and 0.917&#xa0;eV, respectively. Elastic and thermal analyses confirm the mechanical stability, hardness, and thermal robustness of both compounds, along with pronounced elastic anisotropy. The linear optical response shows significant absorption in the visible region, while strong third-order nonlinear optical characteristics indicate promising photonic functionality. Thermoelectric transport properties were evaluated using semi-classical Boltzmann theory, yielding a maximum figure of merit ZT of 0.980 and 0.988 at ambient temperature for both DHH driven by a high-power factor and a substantially reduced lattice thermal conductivity. Negative formation energies and ab initio molecular dynamics simulations further confirm their thermal stability. These results identify Ta₂Ir₂AlSb and Ta₂Ir₂AlBi as promising multifunctional materials for high-performance thermoelectric and optoelectronic applications.</p>

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A comprehensive study of the new Ta-based DHH alloys Ta2Ir2Z’Z’’ (Z’ = Al, Z’’ = Sb, Bi): promising candidates for energy harvesting and optical telecommunication applications

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • H. Ben Abdallah,
  • W. Ouerghui,
  • S. Chibani,
  • L. Mekhalef Benhafsa,
  • M. Batouche,
  • T. Seddik

摘要

The continuous development of functional materials is motivated by the growing demands of energy technologies and optical communication networks. In this work, we present a comprehensive DFT-based investigation of two Ta-based double half-Heusler (DHH) alloys, Ta₂Ir₂AlSb and Ta₂Ir₂AlBi. The electronic band structures reveal direct semiconducting behavior with band gaps of 0.775 eV and 0.917 eV, respectively. Elastic and thermal analyses confirm the mechanical stability, hardness, and thermal robustness of both compounds, along with pronounced elastic anisotropy. The linear optical response shows significant absorption in the visible region, while strong third-order nonlinear optical characteristics indicate promising photonic functionality. Thermoelectric transport properties were evaluated using semi-classical Boltzmann theory, yielding a maximum figure of merit ZT of 0.980 and 0.988 at ambient temperature for both DHH driven by a high-power factor and a substantially reduced lattice thermal conductivity. Negative formation energies and ab initio molecular dynamics simulations further confirm their thermal stability. These results identify Ta₂Ir₂AlSb and Ta₂Ir₂AlBi as promising multifunctional materials for high-performance thermoelectric and optoelectronic applications.