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<p>The study investigates the structural, opto-electronic, and thermodynamic properties of quaternary oxyhalides BaScO₂X (X = Br, Cl). Both compounds are thermodynamically and mechanically stable, with optimized lattice constants, negative formation energies, and perovskite-like structures indicated by tolerance factors. The band structure and density of states (DOS) show semiconducting behavior and tunable bandgaps, making them promising for optoelectronic and photovoltaic applications. Bader charge and population analysis reveal partial charge transfer between BaO and ScO bonds, with moderate covalent interaction in the ScOX bonding, ensuring lattice stability and electronic polarization control. Core-level spectroscopy (XPS/XAS) simulations of the elements Ba, Sc, O, Cl, and Br show emission and absorption peaks due to strong hybridization and light-harvesting properties. Electronic transitions from O-2p and X-p to Sc-3d conduction bands contribute to this. The optical spectra demonstrate high visible-UV absorption, a high dielectric constant, and excellent optical conductivity, promoting photon absorption with minimal quenching. The B/G ratio (&gt; 1.75) suggests ductility and structural robustness. These results highlight BaScO₂Br and BaScO₂Cl as excellent candidates for solar energy, optoelectronics, and photonic devices.</p>

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Exploring the structural, opto-electronic, mechanical responses of BaScO₂X (Br, Cl) oxyhalides for photovoltaics and solar energy conversion applications

  • 期刊论文

  • 发表日期：

    2026年7月30日

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  • Junaid Khan,
  • Asim Ullah,
  • Waqar Uddin,
  • Faisal Nawab,
  • Abdur Rauf,
  • Yahya S. Al-Awthan,
  • Omar S. Bahattab,
  • Hassan A. Hemeg

摘要

The study investigates the structural, opto-electronic, and thermodynamic properties of quaternary oxyhalides BaScO₂X (X = Br, Cl). Both compounds are thermodynamically and mechanically stable, with optimized lattice constants, negative formation energies, and perovskite-like structures indicated by tolerance factors. The band structure and density of states (DOS) show semiconducting behavior and tunable bandgaps, making them promising for optoelectronic and photovoltaic applications. Bader charge and population analysis reveal partial charge transfer between BaO and ScO bonds, with moderate covalent interaction in the ScOX bonding, ensuring lattice stability and electronic polarization control. Core-level spectroscopy (XPS/XAS) simulations of the elements Ba, Sc, O, Cl, and Br show emission and absorption peaks due to strong hybridization and light-harvesting properties. Electronic transitions from O-2p and X-p to Sc-3d conduction bands contribute to this. The optical spectra demonstrate high visible-UV absorption, a high dielectric constant, and excellent optical conductivity, promoting photon absorption with minimal quenching. The B/G ratio (> 1.75) suggests ductility and structural robustness. These results highlight BaScO₂Br and BaScO₂Cl as excellent candidates for solar energy, optoelectronics, and photonic devices.