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<p>We present a comprehensive first-principles study on the electronic, thermoelectric, and optoelectronic properties of FeMnZ (Z = P, As) half-Heusler alloys in space group <i>F-43m</i> using the generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE–GGA) framework along with modified Becke–Johnson potentials (mBJ–GGA) within density functional theory. Both compounds are found to be stable in the ferromagnetic state. The spin-polarized band structure reveals that FeMnZ (Z = P, As) compounds are half-metallic with a minority bandgap of 0.737&#xa0;eV (FeMnP) and 0.682&#xa0;eV (FeMnAs), exhibiting 100% spin polarization at the Fermi level. Both compounds exhibit a total magnetic moment of 2 <i>μ</i><sub>B</sub>, arising from Fe–Mn 3<i>d</i> orbital hybridization, consistent with the Slater–Pauling rule. The predicted density of states (DOS) spectra demonstrate that the contribution to the valence and conduction bands is predominantly by Fe <i>d</i> and Mn <i>d</i> states, with significant <i>d</i>–<i>d</i> hybridization. Thermoelectric measurements reveal a higher power factor for the compounds, with a figure of merit (<i>ZT</i>) approaching 0.45 at elevated temperatures. Optical analysis shows strong absorption in the UV–visible range and low energy loss, highlighting their potential for optoelectronic applications. These findings underscore the potential of FeMnZ (Z = P, As) half-Heusler alloys as robust multifunctional materials, simultaneously combining half-metallicity, high-temperature thermoelectric efficiency, and strong optical response for spintronic, thermoelectric, and optoelectronic applications.</p> Graphical Abstract <p></p>

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Exploring the Electronic and Thermoelectric properties of FeMnZ (Z = P, As) Half-Heusler Alloys for Spintronics: A DFT Insight

  • 期刊论文

  • 发表日期：

    2025年12月13日

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  • D. Saikia,
  • Ramesh Sharma,
  • Ali El-Rayyes,
  • Abdulaziz A. Alshihri

摘要

We present a comprehensive first-principles study on the electronic, thermoelectric, and optoelectronic properties of FeMnZ (Z = P, As) half-Heusler alloys in space group F-43m using the generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE–GGA) framework along with modified Becke–Johnson potentials (mBJ–GGA) within density functional theory. Both compounds are found to be stable in the ferromagnetic state. The spin-polarized band structure reveals that FeMnZ (Z = P, As) compounds are half-metallic with a minority bandgap of 0.737 eV (FeMnP) and 0.682 eV (FeMnAs), exhibiting 100% spin polarization at the Fermi level. Both compounds exhibit a total magnetic moment of 2 μB, arising from Fe–Mn 3d orbital hybridization, consistent with the Slater–Pauling rule. The predicted density of states (DOS) spectra demonstrate that the contribution to the valence and conduction bands is predominantly by Fe d and Mn d states, with significant d–d hybridization. Thermoelectric measurements reveal a higher power factor for the compounds, with a figure of merit (ZT) approaching 0.45 at elevated temperatures. Optical analysis shows strong absorption in the UV–visible range and low energy loss, highlighting their potential for optoelectronic applications. These findings underscore the potential of FeMnZ (Z = P, As) half-Heusler alloys as robust multifunctional materials, simultaneously combining half-metallicity, high-temperature thermoelectric efficiency, and strong optical response for spintronic, thermoelectric, and optoelectronic applications.

Graphical Abstract