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<p>The density functional theory (DFT) was applied to examine the structure, elastic, thermoelectric, optical and electronic response of NiYX (where X = P, As. Sb) half-Heusler (H-H) alloys. The structural optimization was executed through the framework of Perdew Burke Ernzerhof (PBE)-generalized gradient approximation (GGA). Formation energy for the three compounds is negative, suggesting possible experimental synthesis. The phonon and elastic properties evaluation reveal that all the materials are dynamically and mechanically stable and are brittle in nature. The NiYP, NiYAs and NiYSb revealed indirect band gap with both the GGA-PBE and modified Becke-Johnson (mBJ) approximations. The estimated density of states (DOS) indicate that Ni-<i>d</i> and Y-<i>d</i> states donate mainly to the conduction and valence bands while the p-states of Sb, As and P contributes minorly to both bands. The optical property analysis unveils that these materials are optically active and appropriate for optoelectronic applications. The thermoelectric characteristics of the considered materials were analyzed and their figure of merit and power factors at room temperature and higher temperatures signals their suitability in thermoelectric device applications.</p>

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Computational Investigation of Thermoelectric, Optical and Electronic Properties of Y-Based Half-Heuslers

  • 期刊论文

  • 发表日期：

    2025年11月24日

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  • Nelson O. Nenuwe,
  • Destiny Orute

摘要

The density functional theory (DFT) was applied to examine the structure, elastic, thermoelectric, optical and electronic response of NiYX (where X = P, As. Sb) half-Heusler (H-H) alloys. The structural optimization was executed through the framework of Perdew Burke Ernzerhof (PBE)-generalized gradient approximation (GGA). Formation energy for the three compounds is negative, suggesting possible experimental synthesis. The phonon and elastic properties evaluation reveal that all the materials are dynamically and mechanically stable and are brittle in nature. The NiYP, NiYAs and NiYSb revealed indirect band gap with both the GGA-PBE and modified Becke-Johnson (mBJ) approximations. The estimated density of states (DOS) indicate that Ni-d and Y-d states donate mainly to the conduction and valence bands while the p-states of Sb, As and P contributes minorly to both bands. The optical property analysis unveils that these materials are optically active and appropriate for optoelectronic applications. The thermoelectric characteristics of the considered materials were analyzed and their figure of merit and power factors at room temperature and higher temperatures signals their suitability in thermoelectric device applications.