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<p>This work discuss the impact of annealing temperature on the structural, optical, and electronic properties of CZTSe thin films fabricated on a soda-lime glass substrate (SLG) using thermal evaporation in stack (Cu/Sn/Zn/Se/Cu/Sn/Se). The stack-deposited CZTSe material was annealed at 450&#xa0;°C, 500&#xa0;°C, and 550&#xa0;°C using rapid thermal processing (RTP) for 10&#xa0;min. Structural properties of the films were observed using X-ray diffraction (XRD) followed by Rietveld refinement to get unit cell parameters, density of CZTSe, and highly accurate crystallographic information files (CIFs). The crystallite size and strain of the films were estimated using size–strain plot (SSP). To observe the defect in the films, G-Fourier techniques were used using FullProf Suite software. The CIFs were used to generate an input file for Quantum Espresso for first-principles DFT to estimate the optical properties. The calculated optical properties, including the complex dielectric parameters (<i>ε</i><sub>1</sub> and <i>ε</i><sub>2</sub>) and the optical absorption spectrum, were used to estimate the bandgap of the films (~ 1.05&#xa0;eV) aligns perfectly with the experimentally reported value, confirming the importance of the annealing temperature in tuning the structural and optical properties for photovoltaic applications. This work provides crucial theoretical insights for practically fabricated CZTSe films annealed at different annealing temperatures for kesterite solar cells.</p>

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Structural–optical relationship of thermally evaporated CZTSe thin films using Rietveld refinement and first-principles DFT

  • 期刊论文

  • 发表日期：

    2026年4月11日

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  • Vishvas Kumar,
  • Udai P. Singh

摘要

This work discuss the impact of annealing temperature on the structural, optical, and electronic properties of CZTSe thin films fabricated on a soda-lime glass substrate (SLG) using thermal evaporation in stack (Cu/Sn/Zn/Se/Cu/Sn/Se). The stack-deposited CZTSe material was annealed at 450 °C, 500 °C, and 550 °C using rapid thermal processing (RTP) for 10 min. Structural properties of the films were observed using X-ray diffraction (XRD) followed by Rietveld refinement to get unit cell parameters, density of CZTSe, and highly accurate crystallographic information files (CIFs). The crystallite size and strain of the films were estimated using size–strain plot (SSP). To observe the defect in the films, G-Fourier techniques were used using FullProf Suite software. The CIFs were used to generate an input file for Quantum Espresso for first-principles DFT to estimate the optical properties. The calculated optical properties, including the complex dielectric parameters (ε1 and ε2) and the optical absorption spectrum, were used to estimate the bandgap of the films (~ 1.05 eV) aligns perfectly with the experimentally reported value, confirming the importance of the annealing temperature in tuning the structural and optical properties for photovoltaic applications. This work provides crucial theoretical insights for practically fabricated CZTSe films annealed at different annealing temperatures for kesterite solar cells.