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<p>This paper reports a complete comparative study of pristine and erbium (Er)-doped cadmium sulfide (CdS) thin films deposited through eco-friendly chemical bath deposition (CBD) method using A. indica (neem) leaf extract as a capping and reducing agent. X-ray diffraction (XRD) patterns established the hexagonal wurtzite phase of CdS and Er<sup>3</sup>⁺ doped samples with negligible lattice distortion due to the successful incorporation of Er<sup>3</sup>⁺. The estimated crystallite size decreased and the lattice strain and dislocation density increased with doping, suggesting the dopant mediated microstructural changes. Optical analysis revealed a significant bandgap reduction from 3.30&#xa0;eV (pure CdS) to 1.8–2.0&#xa0;eV (doped), enhancing visible light absorption. Photoluminescence (PL) spectra revealed intensified red-region f–f transitions (670–684&#xa0;nm) in Er-doped samples, due to successful energy transfer and surface defect passivation by neem extract. Density Functional Theory (DFT) calculations with SIESTA reproduced the experimental results. The good agreement between the experimental and theoretical band Gaps corroborates the stability of the employed synthesis. The findings demonstrate the potential of Er-doped CdS thin films in next-generation solar cells and photonic devices, highlighting the promise of the neem-assisted synthesis route. However, the absence of control samples (CdS or Er: CdS without A. indica) limits a direct attribution of the enhanced optical properties solely to the neem extract; future work will include comparative studies to establish a clearer correlation.</p>

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Green-synthesized CdS and Er-doped CdS thin films: experimental and DFT analysis for photonic and solar applications

  • 期刊论文

  • 发表日期：

    2025年10月21日

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  • Sapana Soni,
  • Kusumanjali Deshmukh,
  • Jagjeet Kaur Saluja,
  • Renu Kumari,
  • Mimi Akash Pateria,
  • Mohan L. Verma

摘要

This paper reports a complete comparative study of pristine and erbium (Er)-doped cadmium sulfide (CdS) thin films deposited through eco-friendly chemical bath deposition (CBD) method using A. indica (neem) leaf extract as a capping and reducing agent. X-ray diffraction (XRD) patterns established the hexagonal wurtzite phase of CdS and Er3⁺ doped samples with negligible lattice distortion due to the successful incorporation of Er3⁺. The estimated crystallite size decreased and the lattice strain and dislocation density increased with doping, suggesting the dopant mediated microstructural changes. Optical analysis revealed a significant bandgap reduction from 3.30 eV (pure CdS) to 1.8–2.0 eV (doped), enhancing visible light absorption. Photoluminescence (PL) spectra revealed intensified red-region f–f transitions (670–684 nm) in Er-doped samples, due to successful energy transfer and surface defect passivation by neem extract. Density Functional Theory (DFT) calculations with SIESTA reproduced the experimental results. The good agreement between the experimental and theoretical band Gaps corroborates the stability of the employed synthesis. The findings demonstrate the potential of Er-doped CdS thin films in next-generation solar cells and photonic devices, highlighting the promise of the neem-assisted synthesis route. However, the absence of control samples (CdS or Er: CdS without A. indica) limits a direct attribution of the enhanced optical properties solely to the neem extract; future work will include comparative studies to establish a clearer correlation.