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<p>This study investigates the structural, electronic, optical, and elasto-mechanical properties, and photocatalytic activity of strontium hafnate (SrHfO<sub>3</sub>) and cerium (Ce)-doped strontium hafnate (SrHf<sub>0.88</sub>Ce<sub>0.11</sub>O<sub>3</sub>) perovskites using first-principles density functional theory. Our structural analysis indicates that the SrHf<sub>0.88</sub>Ce<sub>0.11</sub>O<sub>3</sub> perovskite exhibits strong structural stability compared to SrHfO<sub>3</sub>. The band structures of both materials show semiconducting behavior with an indirect bandgap, with Ce doping reducing the bandgap from 3.718&#xa0;eV to 2.371&#xa0;eV, leading to improved optical absorption. This increase in absorption aids in the migration of charge carriers, thereby enhancing photocatalytic efficiency. Mechanical analysis confirms the materials are mechanically stable, though Ce doping introduces anisotropy behavior due to lowered crystal symmetry. The conduction and valence band edge potentials of SrHf<sub>0.88</sub>Ce<sub>0.11</sub>O<sub>3</sub> (0.045&#xa0;eV vs. NHE and 2.415&#xa0;eV vs. NHE, respectively) suggest efficient electron–hole pair generation, making it effective for photocatalytic degradation of methylene blue. Our results highlight SrHf<sub>0.88</sub>Ce<sub>0.11</sub>O<sub>3</sub> as a promising photocatalyst for wastewater treatment, offering improved stability, reduced bandgap, and enhanced optical properties. These findings have the potential to contribute significantly to environmental remediation through wastewater treatment.</p>

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DFT Study of SrHfO3 and SrHf0.88Ce0.11O3 Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation

  • 期刊论文

  • 发表日期：

    2025年1月22日

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  • Azka Rehman,
  • Monis Bin Abid,
  • Gul-E-Nayyab,
  • Fahmiruddin Bin Esa

摘要

This study investigates the structural, electronic, optical, and elasto-mechanical properties, and photocatalytic activity of strontium hafnate (SrHfO3) and cerium (Ce)-doped strontium hafnate (SrHf0.88Ce0.11O3) perovskites using first-principles density functional theory. Our structural analysis indicates that the SrHf0.88Ce0.11O3 perovskite exhibits strong structural stability compared to SrHfO3. The band structures of both materials show semiconducting behavior with an indirect bandgap, with Ce doping reducing the bandgap from 3.718 eV to 2.371 eV, leading to improved optical absorption. This increase in absorption aids in the migration of charge carriers, thereby enhancing photocatalytic efficiency. Mechanical analysis confirms the materials are mechanically stable, though Ce doping introduces anisotropy behavior due to lowered crystal symmetry. The conduction and valence band edge potentials of SrHf0.88Ce0.11O3 (0.045 eV vs. NHE and 2.415 eV vs. NHE, respectively) suggest efficient electron–hole pair generation, making it effective for photocatalytic degradation of methylene blue. Our results highlight SrHf0.88Ce0.11O3 as a promising photocatalyst for wastewater treatment, offering improved stability, reduced bandgap, and enhanced optical properties. These findings have the potential to contribute significantly to environmental remediation through wastewater treatment.