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<p>This study presents a comprehensive computational analysis of 2D Dion–Jacobson Cs<sub>2</sub>Sb<sub>2</sub>Br<sub>8</sub>-based Pb-free perovskite solar cells (PSCs), adjusting device parameters to improve performance. The optical and electronic properties of Cs<sub>2</sub>Sb<sub>2</sub>Br<sub>8</sub> were investigated using density functional theory, followed by device simulation via SCAPS-1D. The material demonstrates a direct bandgap of 1.820&#xa0;eV, making it suitable for photovoltaic applications. Optical analysis reveals high reflectivity in the 1–15&#xa0;eV range, strong absorption below 10&#xa0;eV, low energy loss in the visible region, and significant optical conductivity from 5 to 15&#xa0;eV, indicating intense interband transitions. Key parameters optimized include absorber layer (AL) thickness, acceptor doping concentration (N<sub>A</sub>), defect density (N<sub>t</sub>), working temperature (WT), and series (Rs) /shunt resistances (Rsh). The simulation results demonstrate that tuning these parameters significantly impacts efficiency, increasing it from 15 to ∼22% at 300&#xa0;K. These outcomes best part the potential of Cs<sub>2</sub>Sb<sub>2</sub>Br<sub>8</sub> as a stable, non-toxic, and economical alternative to conventional Pb-based PSCs.</p>

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First-principles investigation and SCAPS-based optimization of Cs2Sb2Br8 Dion–Jacobson perovskites for solar cell applications

  • 期刊论文

  • 发表日期：

    2025年11月11日

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  • Muhammad Usman,
  • Atta Ullah,
  • Adnan Sadiq,
  • Haris Haider,
  • Ibrar Ahmad,
  • Khizar Hayat,
  • Said Karim Shah

摘要

This study presents a comprehensive computational analysis of 2D Dion–Jacobson Cs2Sb2Br8-based Pb-free perovskite solar cells (PSCs), adjusting device parameters to improve performance. The optical and electronic properties of Cs2Sb2Br8 were investigated using density functional theory, followed by device simulation via SCAPS-1D. The material demonstrates a direct bandgap of 1.820 eV, making it suitable for photovoltaic applications. Optical analysis reveals high reflectivity in the 1–15 eV range, strong absorption below 10 eV, low energy loss in the visible region, and significant optical conductivity from 5 to 15 eV, indicating intense interband transitions. Key parameters optimized include absorber layer (AL) thickness, acceptor doping concentration (NA), defect density (Nt), working temperature (WT), and series (Rs) /shunt resistances (Rsh). The simulation results demonstrate that tuning these parameters significantly impacts efficiency, increasing it from 15 to ∼22% at 300 K. These outcomes best part the potential of Cs2Sb2Br8 as a stable, non-toxic, and economical alternative to conventional Pb-based PSCs.