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<p>In the present work, a sustainable and integrated approach is employed for the synthesis of Ni-doped ZnO nanocomposites using <i>Jatropha curcas</i> latex as a bio-reducing and stabilizing agent. The effect of Ni incorporation in JC-Ni<sub>x</sub>Zn<sub>1-x</sub>O for x = 0, 0.025, 0.05, 0.075 and 0.1, on the structural, optical, magnetic and functional properties of ZnO was systematically investigated. XRD analysis confirmed the hexagonal wurtzite structure with partial substitution of Zn<sup>2+</sup> by Ni<sup>2+</sup> ions, along with the emergence of a secondary NiO phase at higher doping concentrations. Optical studies revealed a red shift in the absorption edge, with band gap narrowing from 3.04 to 2.7&#xa0;eV, attributed to defect states and sp-d exchange interactions. Photoluminescence study indicates the suppressed electron–hole recombination at optimal doping levels. For x = 0.025 superior photocatalytic efficiency (~ 75%) for the organic dye(methylene blue) with the highest rate constant (0.00675&#xa0;min<sup>−1</sup>)was observed. The enhanced activity against the bacterial strains <i>Escherichia coli</i> and <i>Staphylococcus aureus</i> was observed. The experimental findings were further validated through Density Functional Theory (DFT) calculations, which revealed the formation of Ni 3d impurity states near the Fermi level, leading to band-gap narrowing and enhanced charge-carrier generation. The improved multifunctional performance is attributed to defect-induced charge separation, oxygen vacancies and ZnO/NiO heterojunction formation. A key outcome of this work is the establishment of a direct correlation between Ni-induced defect engineering, electronic structure modification and multifunctional performance through the integration of green synthesis, comprehensive experimental characterization and DFT analysis. The identification of an optimal Ni concentration (x = 0.025) highlights its critical role in maximizing photocatalytic and antibacterial efficiency. Therefore, this work presents a green and effective strategy for designing advanced multifunctional nanomaterials for environmental remediation and biomedical applications.</p> Graphical Abstract <p></p>

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Phytoextract Mediated Ni-Doped ZnO Nanocomposites for Photocatalysis and Antibacterial Applications with DFT Insights

  • 期刊论文

  • 发表日期：

    2026年6月22日

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  • Yojana Sharma,
  • Ankush Verma,
  • Rajat Bhatia,
  • Vikas Anand,
  • Pawan Heera

摘要

In the present work, a sustainable and integrated approach is employed for the synthesis of Ni-doped ZnO nanocomposites using Jatropha curcas latex as a bio-reducing and stabilizing agent. The effect of Ni incorporation in JC-NixZn1-xO for x = 0, 0.025, 0.05, 0.075 and 0.1, on the structural, optical, magnetic and functional properties of ZnO was systematically investigated. XRD analysis confirmed the hexagonal wurtzite structure with partial substitution of Zn2+ by Ni2+ ions, along with the emergence of a secondary NiO phase at higher doping concentrations. Optical studies revealed a red shift in the absorption edge, with band gap narrowing from 3.04 to 2.7 eV, attributed to defect states and sp-d exchange interactions. Photoluminescence study indicates the suppressed electron–hole recombination at optimal doping levels. For x = 0.025 superior photocatalytic efficiency (~ 75%) for the organic dye(methylene blue) with the highest rate constant (0.00675 min−1)was observed. The enhanced activity against the bacterial strains Escherichia coli and Staphylococcus aureus was observed. The experimental findings were further validated through Density Functional Theory (DFT) calculations, which revealed the formation of Ni 3d impurity states near the Fermi level, leading to band-gap narrowing and enhanced charge-carrier generation. The improved multifunctional performance is attributed to defect-induced charge separation, oxygen vacancies and ZnO/NiO heterojunction formation. A key outcome of this work is the establishment of a direct correlation between Ni-induced defect engineering, electronic structure modification and multifunctional performance through the integration of green synthesis, comprehensive experimental characterization and DFT analysis. The identification of an optimal Ni concentration (x = 0.025) highlights its critical role in maximizing photocatalytic and antibacterial efficiency. Therefore, this work presents a green and effective strategy for designing advanced multifunctional nanomaterials for environmental remediation and biomedical applications.

Graphical Abstract