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<p>In this work, density functional theory (DFT) calculations were performed using the generalized gradient approximation (GGA) and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential to study the structural, electronic, and thermoelectric properties of Rattling Heusler compounds Ba<sub>2</sub>YO (Y = Ni, Pd, Pt). It was found that the cubic Fm-3m space group of these compounds was energetically more favorable in the non-magnetic phase. The calculated equilibrium lattice parameters agree well with previously published theoretical and experimental data. The results revealed that these three compounds are semiconductors with a band gap ranging from 0.62 to 1.75&#xa0;eV, making them ideal for photovoltaic applications. Furthermore, they exhibit strong optical absorption (α) in the visible and ultraviolet spectra. With a thermoelectric figure of merit (ZT) close to 1, Ba<sub>2</sub>YO (Y = Ni, Pd, Pt) compounds emerge as promising candidates for high-efficiency thermoelectric devices.</p>

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New Rattling Heuslers Ba2YO (Y = Ni, Pd, Pt) for solar-cell applications, ab-initio investigation of optoelectronic and thermoelectric properties

  • 期刊论文

  • 发表日期：

    2026年7月1日

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  • K. Mechehoud,
  • M. Mana,
  • M. R. Ghezzar,
  • F. Bendahma,
  • R. Baghdad,
  • N. Benderdouche

摘要

In this work, density functional theory (DFT) calculations were performed using the generalized gradient approximation (GGA) and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential to study the structural, electronic, and thermoelectric properties of Rattling Heusler compounds Ba2YO (Y = Ni, Pd, Pt). It was found that the cubic Fm-3m space group of these compounds was energetically more favorable in the non-magnetic phase. The calculated equilibrium lattice parameters agree well with previously published theoretical and experimental data. The results revealed that these three compounds are semiconductors with a band gap ranging from 0.62 to 1.75 eV, making them ideal for photovoltaic applications. Furthermore, they exhibit strong optical absorption (α) in the visible and ultraviolet spectra. With a thermoelectric figure of merit (ZT) close to 1, Ba2YO (Y = Ni, Pd, Pt) compounds emerge as promising candidates for high-efficiency thermoelectric devices.