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<p>Undoped and Zn-doped (2, and 4%) NiFe<sub>2</sub>O<sub>4</sub> nanoparticles were synthesized via a simple co-precipitation method. The structural and Raman analysis confirm the successful formation of single phase crystalline NiFe<sub>2</sub>O<sub>4</sub> along with successful Zn doping. Further it also revealed that Zn doping (Zn<sup>2+</sup> ionic radius 0.74 Å for Ni<sup>2+</sup> 0.69 Å) causes lattice expansion (8.35 Å to 8.38 Å), reduced crystallite size (26&#xa0;nm to 21&#xa0;nm), and increased dislocation density. The optical bandgap narrows from 1.58&#xa0;eV (undoped) to 1.48&#xa0;eV (2% Zn) and 1.53&#xa0;eV (4% Zn) attributed to creation of mid gap states and structural disorder. Doping has further modified the conduction and valence band positions of NiFe<sub>2</sub>O<sub>4</sub> nanoparticles. Photoluminescence (PL) spectroscopy provides evidence for reduced recombination rates, indicating improved charge carrier separation; the 2% Zn sample shows the most significant quenching, confirming suppressed electron-hole recombination. Under natural sunlight, the 2% Zn doped NiFe2O4 achieves the highest methylene blue degradation (92% in 150 min) with a rate constant of 0.0188 min− 1, outperforming undoped (82.6%, 0.0117 min− 1) and 4% Zn (81.4%, 0.0149 min− 1). The superior performance arises from an optimal balance of narrowed bandgap, efficient charge separation, high adsorption capacity (66.5%), and favorable band edge positions that favor superoxide radical (•O₂⁻) generation. DFT calculations confirm the lattice expansion and increased density of states at the Fermi level upon Zn substitution. This work identifies 2% Zn doped NiFe₂O₄ as an efficient and low-cost photocatalyst, achieving superior degradation performance under visible light for wastewater treatment. </p>

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Experimental and computational investigation of structural, optical, magnetic and photocatalytic properties of Zn Doped NiFe2O4 nanoparticles

  • 期刊论文

  • 发表日期：

    2026年7月27日

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  • Anam Naseeb,
  • Arslan Bashir,
  • Sohail Azmat,
  • Ejaz Muhammad,
  • Ali Raza,
  • Tariq Jan,
  • Altaf Ur Rahman,
  • Agueda Maria Turatti

摘要

Undoped and Zn-doped (2, and 4%) NiFe2O4 nanoparticles were synthesized via a simple co-precipitation method. The structural and Raman analysis confirm the successful formation of single phase crystalline NiFe2O4 along with successful Zn doping. Further it also revealed that Zn doping (Zn2+ ionic radius 0.74 Å for Ni2+ 0.69 Å) causes lattice expansion (8.35 Å to 8.38 Å), reduced crystallite size (26 nm to 21 nm), and increased dislocation density. The optical bandgap narrows from 1.58 eV (undoped) to 1.48 eV (2% Zn) and 1.53 eV (4% Zn) attributed to creation of mid gap states and structural disorder. Doping has further modified the conduction and valence band positions of NiFe2O4 nanoparticles. Photoluminescence (PL) spectroscopy provides evidence for reduced recombination rates, indicating improved charge carrier separation; the 2% Zn sample shows the most significant quenching, confirming suppressed electron-hole recombination. Under natural sunlight, the 2% Zn doped NiFe2O4 achieves the highest methylene blue degradation (92% in 150 min) with a rate constant of 0.0188 min− 1, outperforming undoped (82.6%, 0.0117 min− 1) and 4% Zn (81.4%, 0.0149 min− 1). The superior performance arises from an optimal balance of narrowed bandgap, efficient charge separation, high adsorption capacity (66.5%), and favorable band edge positions that favor superoxide radical (•O₂⁻) generation. DFT calculations confirm the lattice expansion and increased density of states at the Fermi level upon Zn substitution. This work identifies 2% Zn doped NiFe₂O₄ as an efficient and low-cost photocatalyst, achieving superior degradation performance under visible light for wastewater treatment.