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<p>ZnO thin films were deposited by the SILAR method onto glass substrates, and the influence of post-annealing on their structural, optical, and biological properties was systematically investigated. The as-deposited films exhibited a porous flower-like morphology with abundant oxygen vacancies, leading to high antibacterial activity with an 18&#xa0;mm inhibition zone against <i>Bacillus subtilis</i>. Annealing converted the films into rod-like nanostructures with enhanced crystallinity (crystallite size: 18–22&#xa0;nm) and optical transparency (&gt; 82%), while significantly suppressing the antibacterial performance due to vacancy passivation. DFT calculations supported the observed trends with reduced mid-gap defect states and enhanced carrier delocalization in annealed films. Further, molecular docking using Glide XP has shown that only the defect-rich ZnO clusters form strong interactions with the bacterial protein 6RKS, unravelling the mechanistic basis for antimicrobial action. This work represents the first integrated evidence for linking oxygen-vacancy modulation to functional switching in ZnO thin films and provides guidelines for designing multifunctional oxide coatings.</p>

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Annealing-Induced Defect Modulation and Functional Switching in ZnO Thin Films: DFT and Molecular Docking Analysis

  • 期刊论文

  • 发表日期：

    2026年1月8日

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  • Gitanjali Kale,
  • Ketankumar A. Ganure,
  • Anima Ghosh,
  • S. G. Divakara,
  • Premnath Dhanaraj,
  • Sharanabasava V. Ganachari

摘要

ZnO thin films were deposited by the SILAR method onto glass substrates, and the influence of post-annealing on their structural, optical, and biological properties was systematically investigated. The as-deposited films exhibited a porous flower-like morphology with abundant oxygen vacancies, leading to high antibacterial activity with an 18 mm inhibition zone against Bacillus subtilis. Annealing converted the films into rod-like nanostructures with enhanced crystallinity (crystallite size: 18–22 nm) and optical transparency (> 82%), while significantly suppressing the antibacterial performance due to vacancy passivation. DFT calculations supported the observed trends with reduced mid-gap defect states and enhanced carrier delocalization in annealed films. Further, molecular docking using Glide XP has shown that only the defect-rich ZnO clusters form strong interactions with the bacterial protein 6RKS, unravelling the mechanistic basis for antimicrobial action. This work represents the first integrated evidence for linking oxygen-vacancy modulation to functional switching in ZnO thin films and provides guidelines for designing multifunctional oxide coatings.