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<p>This work presents a comprehensive first-principles study of potassium-based vacancy-ordered double perovskites K₂MBr₆ (M = Mn, Mo, Ta, Tc), focusing on their structural, electronic, optical, and photocatalytic properties. All compounds are thermodynamically, mechanically, and dynamically stable in the cubic Fm–3m phase, with ferromagnetism as the ground state. Electronic structure analysis reveals that K₂MoBr₆ and K₂TaBr₆ exhibit half-metallic behavior, while K₂MnBr₆ and K₂TcBr₆ are spin-polarized semiconductors with finite band gaps in both spin channels. The calculated effective masses indicate favorable charge transport, particularly for K₂MoBr₆ and K₂TcBr₆. Optical properties show strong absorption (α ≈ 10<sup>5</sup> cm⁻<sup>1</sup>), low reflectivity, and high dielectric response in the UV–visible region. Band-edge alignment confirms strong oxidative capability, making these materials suitable for photocatalytic water oxidation. Overall, K₂MoBr₆ and K₂TcBr₆ emerge as the most promising candidates for solar-driven energy conversion.</p>

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Potassium transition-metal bromide perovskites: computational design of half-metallic photocatalysts with exceptional visible-light absorption and water oxidation capability

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Mohamed El Amine El Goutni,
  • Sahar Abdalla,
  • Mohammed Batouche,
  • Hela Ferjani,
  • Mohamed Houcine Dhaou,
  • Abdulrahman Alsawi

摘要

This work presents a comprehensive first-principles study of potassium-based vacancy-ordered double perovskites K₂MBr₆ (M = Mn, Mo, Ta, Tc), focusing on their structural, electronic, optical, and photocatalytic properties. All compounds are thermodynamically, mechanically, and dynamically stable in the cubic Fm–3m phase, with ferromagnetism as the ground state. Electronic structure analysis reveals that K₂MoBr₆ and K₂TaBr₆ exhibit half-metallic behavior, while K₂MnBr₆ and K₂TcBr₆ are spin-polarized semiconductors with finite band gaps in both spin channels. The calculated effective masses indicate favorable charge transport, particularly for K₂MoBr₆ and K₂TcBr₆. Optical properties show strong absorption (α ≈ 105 cm⁻1), low reflectivity, and high dielectric response in the UV–visible region. Band-edge alignment confirms strong oxidative capability, making these materials suitable for photocatalytic water oxidation. Overall, K₂MoBr₆ and K₂TcBr₆ emerge as the most promising candidates for solar-driven energy conversion.