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<p>The global shift toward renewable energy requires stable and efficient solar cell materials. However, silicon devices are limited by high production costs, while Pb-based perovskites face toxicity and instability. As a solution, double perovskites A<sub>2</sub>BB’X<sub>6</sub>have been proposed as lead-free alternatives. To explore their suitability, we carried out a detailed study of the structural, electronic, and optical properties of Ba<sub>2</sub>AgBiX<sub>6</sub> (X = I, Br, and Cl) using Wien2k code. All compounds are found to be thermodynamically stable and exhibit indirect semiconducting nature, with the KTB-mBJ + SOC approach providing the most reliable band structure. Optical analysis shows excellent absorption, with Ba<sub>2</sub>AgBiBr<sub>6</sub> exhibiting the highest absorption coefficient in the visible range, underlining its superior light-harvesting capability. Following these results, we assessed the potential of Ba<sub>2</sub>AgBiBr<sub>6</sub> as an absorber layer in a solar cell with the FTO/WS<sub>2</sub>/Ba<sub>2</sub>AgBiBr<sub>6</sub>/Cu<sub>2</sub>O/Au configuration through SCAPS-1D simulations. Device performance was optimized by studying the effects of absorber parameters, transport layer thickness, and different electron transport layer (ETL) and hole transport layer (HTL) materials. The most efficient design, combining CdS as ETL and Cu<sub>2</sub>O as HTL, delivered power conversion efficiency (PCE) of 13.93%, open-circuit voltage (Voc) of 0.83&#xa0;V, current density (Jsc) of 20.22&#xa0;mA/cm<sup>2</sup>, and fill factor (FF) of 82.24%.</p>

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Optoelectronic and Photovoltaic Properties of Lead-Free Ba2AgBiX6 (X = I, Br and Cl) Double Perovskites: As a Sustainable Solar Cell Study Based on DFT and SCAPS-1D

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • L. Mekhalef Benhafsa,
  • Y. Azzaz,
  • N. Benseddik,
  • N. Moulay,
  • D. Bensaid,
  • K. Bencherif

摘要

The global shift toward renewable energy requires stable and efficient solar cell materials. However, silicon devices are limited by high production costs, while Pb-based perovskites face toxicity and instability. As a solution, double perovskites A2BB’X6have been proposed as lead-free alternatives. To explore their suitability, we carried out a detailed study of the structural, electronic, and optical properties of Ba2AgBiX6 (X = I, Br, and Cl) using Wien2k code. All compounds are found to be thermodynamically stable and exhibit indirect semiconducting nature, with the KTB-mBJ + SOC approach providing the most reliable band structure. Optical analysis shows excellent absorption, with Ba2AgBiBr6 exhibiting the highest absorption coefficient in the visible range, underlining its superior light-harvesting capability. Following these results, we assessed the potential of Ba2AgBiBr6 as an absorber layer in a solar cell with the FTO/WS2/Ba2AgBiBr6/Cu2O/Au configuration through SCAPS-1D simulations. Device performance was optimized by studying the effects of absorber parameters, transport layer thickness, and different electron transport layer (ETL) and hole transport layer (HTL) materials. The most efficient design, combining CdS as ETL and Cu2O as HTL, delivered power conversion efficiency (PCE) of 13.93%, open-circuit voltage (Voc) of 0.83 V, current density (Jsc) of 20.22 mA/cm2, and fill factor (FF) of 82.24%.