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<p>NiO thin films, both pure and Li-doped, were created by depositing films onto base substrates. The produced films for Li doping exhibited a cubic structure, as confirmed by the XRD patterns. AFM analysis of NiO and NiO: Li (300&#xa0;nm) shows surface roughness: Sz (25.70–35.62&#xa0;nm), average (3.346–4.390&#xa0;nm), RMS (4.1195–5.336&#xa0;nm). SEM reveals morphological changes: Undoped NiO, NiO: 2% Li, and NiO: 4% Li films exhibit nanostructure evolution correlated with Lithium doping. According to an optical investigation, Li doping reduces the band gap. The sample with 2% Li doping had the lowest value. The first principal technique based on density functional theory was employed to analyze the structural, optical, and elastic properties of pure NiO and 4% Li-doped NiO. The lattice parameters are altered upon doping by optimizing the samples’ geometrical characteristics. According to the band structure calculations, the undoped and Li-doped samples displayed a straight band gap, while band gaps of doped NiO were relatively smaller.</p>

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The role of lithium doping on the physical properties of nanostructured NiO thin films for applications in optoelectronic devices: theoretical and experimental

  • 期刊论文

  • 发表日期：

    2025年8月21日

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  • Oday Ali Chichan,
  • Nadir Fadhil Habubi,
  • Mazin Sherzad Othman,
  • Shaymaa Abed Hussein,
  • Sami Salman Chiad,
  • Yassin Hasan Kadhim

摘要

NiO thin films, both pure and Li-doped, were created by depositing films onto base substrates. The produced films for Li doping exhibited a cubic structure, as confirmed by the XRD patterns. AFM analysis of NiO and NiO: Li (300 nm) shows surface roughness: Sz (25.70–35.62 nm), average (3.346–4.390 nm), RMS (4.1195–5.336 nm). SEM reveals morphological changes: Undoped NiO, NiO: 2% Li, and NiO: 4% Li films exhibit nanostructure evolution correlated with Lithium doping. According to an optical investigation, Li doping reduces the band gap. The sample with 2% Li doping had the lowest value. The first principal technique based on density functional theory was employed to analyze the structural, optical, and elastic properties of pure NiO and 4% Li-doped NiO. The lattice parameters are altered upon doping by optimizing the samples’ geometrical characteristics. According to the band structure calculations, the undoped and Li-doped samples displayed a straight band gap, while band gaps of doped NiO were relatively smaller.