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In present work, an analysis of stability and efficiency of different inorganic perovskite structures having different halide compositions is performed using DFT and SCAPS-1D. Inorganic mix halide double perovskites Cs2AgBiBr6-xIx (x = 0–6) are used as an absorbing material, whose structural, electronic, and optical properties are studied using DFT. A comparison of performance parameters with absorber thickness reveals that the structure: ITO/SnO2/Cs2AgBiBr3I3/Spiro-OMeTAD/Au having an absorbing layer with equal contents of Br and I offers highest power conversion efficiency. The stability of mixed halide perovskite solar structure is examined through variation of absorber defect density on device performance. In addition, the organic nature of Spiro-OMeTAD prompts exploration of various inorganic materials for potential use as hole transport layers, with their band alignments being a focal point. Among these materials, CZTSe stands out for its favourable band alignment, facilitating efficient carrier transportation and minimizing recombination rates. Investigations into parameters such as radiation intensity, temperature, and interface defect density are also performed. Higher intensity positively influences device performance, whereas increase in temperature and interface defect density adversely impact performance. The insights and interpretations of the work may bearings in development of efficient, safe, and stable inorganic perovskite solar cells.

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Investigation of Photovoltaic Performance and Stability of Cs2AgBiBr6-xIx (x = 0–6)-Based Perovskite Solar Cells Using DFT and SCAPS-1D

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  • 发表日期：

    2026年

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  • Ritu,
  • Priyanka,
  • Vinod Kumar,
  • Ramesh Kumar,
  • Fakir Chand

摘要

In present work, an analysis of stability and efficiency of different inorganic perovskite structures having different halide compositions is performed using DFT and SCAPS-1D. Inorganic mix halide double perovskites Cs2AgBiBr6-xIx (x = 0–6) are used as an absorbing material, whose structural, electronic, and optical properties are studied using DFT. A comparison of performance parameters with absorber thickness reveals that the structure: ITO/SnO2/Cs2AgBiBr3I3/Spiro-OMeTAD/Au having an absorbing layer with equal contents of Br and I offers highest power conversion efficiency. The stability of mixed halide perovskite solar structure is examined through variation of absorber defect density on device performance. In addition, the organic nature of Spiro-OMeTAD prompts exploration of various inorganic materials for potential use as hole transport layers, with their band alignments being a focal point. Among these materials, CZTSe stands out for its favourable band alignment, facilitating efficient carrier transportation and minimizing recombination rates. Investigations into parameters such as radiation intensity, temperature, and interface defect density are also performed. Higher intensity positively influences device performance, whereas increase in temperature and interface defect density adversely impact performance. The insights and interpretations of the work may bearings in development of efficient, safe, and stable inorganic perovskite solar cells.