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<p>This article investigates the electronic, optical, and thermodynamic properties of Perovskite oxides XAGaO<sub>3</sub> (XA = Mn, Eu, Rh). The first-principles calculations implemented in Wien 2k were used to investigate the parent and doped materials. The calculations were based on the modified Becke Johnson (mBJ) approximations plus the Hubbard potential U for Mn and Rh-based perovskite oxides, while spin-orbit coupling (SOC) is also used for Eu-based material. The computed band structure reveals that all investigated compounds demonstrate a semiconducting nature by direct and indirect band gaps. The band gaps for XAGaO<sub>3</sub> (XA = Mn, Eu, Rh) are 2.2 eV (↑)/2.0 eV (↓), 1.5 eV (↑)/1.4 eV (↓) and 1.1 eV (↑)/1.2 eV (↓), respectively for both spin polarizations. The optoelectronic properties indicate that hybridization primarily resulted from the interaction of Mn-d, Rh-d, O-s, and Eu-f orbitals. Mn-doped shows strong absorption in the visible region, whereas other materials demonstrate favorable absorption in the U.V. region. The calculated formation energy of investigated materials is negative, indicating the compound’s stability. The thermodynamic properties are computed using the quasi-harmonic Debye model, implemented in the Gibbs-2 code. The investigated perovskite oxides are promising candidates for optoelectronic devices due to their improved reflectivity in the U.V region.</p>

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Transition Metal-induced Stability Enhancement with a Multivalued Optical Response Signature in Ga-based Based Hybrid Perovskite Solar Cells

  • 期刊论文

  • 发表日期：

    2025年3月31日

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  • Feng Zhao,
  • Muhammad Irfan,
  • Ahmad M. Saeedi,
  • Raed H. Althomali,
  • Gideon F. B. Solre,
  • Majed M. Alghamdi,
  • Adel A. El-Zahhar,
  • Sana Ullah Asif,
  • Hesham M. H. Zakaly

摘要

This article investigates the electronic, optical, and thermodynamic properties of Perovskite oxides XAGaO3 (XA = Mn, Eu, Rh). The first-principles calculations implemented in Wien 2k were used to investigate the parent and doped materials. The calculations were based on the modified Becke Johnson (mBJ) approximations plus the Hubbard potential U for Mn and Rh-based perovskite oxides, while spin-orbit coupling (SOC) is also used for Eu-based material. The computed band structure reveals that all investigated compounds demonstrate a semiconducting nature by direct and indirect band gaps. The band gaps for XAGaO3 (XA = Mn, Eu, Rh) are 2.2 eV (↑)/2.0 eV (↓), 1.5 eV (↑)/1.4 eV (↓) and 1.1 eV (↑)/1.2 eV (↓), respectively for both spin polarizations. The optoelectronic properties indicate that hybridization primarily resulted from the interaction of Mn-d, Rh-d, O-s, and Eu-f orbitals. Mn-doped shows strong absorption in the visible region, whereas other materials demonstrate favorable absorption in the U.V. region. The calculated formation energy of investigated materials is negative, indicating the compound’s stability. The thermodynamic properties are computed using the quasi-harmonic Debye model, implemented in the Gibbs-2 code. The investigated perovskite oxides are promising candidates for optoelectronic devices due to their improved reflectivity in the U.V region.