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<p>The development of stable, environmentally benign, and high-performance perovskite solar cells (PSCs) has increasingly focused on innovative inorganic absorber materials. In this study, we conduct a detailed evaluation of the optoelectronic and mechanical properties of Ca<sub>3</sub>AsBr<sub>3</sub>, a promising non-toxic halide perovskite, using density functional theory (DFT) alongside SCAPS-1D simulations. The DFT results indicate that Ca<sub>3</sub>AsBr<sub>3</sub> possesses a direct bandgap of 1.66&#xa0;eV, along with good mechanical stability and strong optical absorption, making it well-suited for photovoltaic applications. To further investigate device performance, four electron transport layers (ETLs)—WS<sub>2</sub>, SnS<sub>2</sub>, CdS, and TiO<sub>2</sub> were incorporated into HTL-free FTO/ETL/Ca<sub>3</sub>AsBr<sub>3</sub>/Au architecture, allowing analysis of energy band alignment, defect tolerance, and overall efficiency. Among these configurations, the WS₂-based device demonstrated superior performance, achieving a power conversion efficiency (PCE) of 20.50%, with an open-circuit voltage (Voc) of 1.165&#xa0;V, a short-circuit current density (Jsc) of 20.55&#xa0;mA/cm², and a fill factor (FF) of 85.64%. Further simulation results highlight that an optimal absorber thickness of 1200&#xa0;nm, along with reduced bulk and interface defect densities (≤ 10¹⁵ cm⁻³ and ≤ 10¹³ cm⁻²), plays a crucial role in minimizing non-radiative recombination losses and improving charge carrier collection. Overall, this work identifies Ca<sub>3</sub>AsBr<sub>3</sub> as a viable eco-friendly absorber material and emphasizes the importance of ETL optimization in achieving efficient, stable, and scalable PSC devices.</p>

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Multiscale quantum-to-device simulation framework for Ca3AsBr3 perovskite solar cells: engineering efficient electron transport layers

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月2日

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  • Md. Ferdous Rahman,
  • Md. Azizur Rahman,
  • Mst. Marufa Sabrin,
  • Md. Faruk Hossain,
  • Noureddine Elboughdiri,
  • Nacer Badi,
  • Aijaz Rasool Chaudhry,
  • Ahmad Irfan

摘要

The development of stable, environmentally benign, and high-performance perovskite solar cells (PSCs) has increasingly focused on innovative inorganic absorber materials. In this study, we conduct a detailed evaluation of the optoelectronic and mechanical properties of Ca3AsBr3, a promising non-toxic halide perovskite, using density functional theory (DFT) alongside SCAPS-1D simulations. The DFT results indicate that Ca3AsBr3 possesses a direct bandgap of 1.66 eV, along with good mechanical stability and strong optical absorption, making it well-suited for photovoltaic applications. To further investigate device performance, four electron transport layers (ETLs)—WS2, SnS2, CdS, and TiO2 were incorporated into HTL-free FTO/ETL/Ca3AsBr3/Au architecture, allowing analysis of energy band alignment, defect tolerance, and overall efficiency. Among these configurations, the WS₂-based device demonstrated superior performance, achieving a power conversion efficiency (PCE) of 20.50%, with an open-circuit voltage (Voc) of 1.165 V, a short-circuit current density (Jsc) of 20.55 mA/cm², and a fill factor (FF) of 85.64%. Further simulation results highlight that an optimal absorber thickness of 1200 nm, along with reduced bulk and interface defect densities (≤ 10¹⁵ cm⁻³ and ≤ 10¹³ cm⁻²), plays a crucial role in minimizing non-radiative recombination losses and improving charge carrier collection. Overall, this work identifies Ca3AsBr3 as a viable eco-friendly absorber material and emphasizes the importance of ETL optimization in achieving efficient, stable, and scalable PSC devices.