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<p>In this study, we present a comprehensive analysis of the structural, electronic, and optical properties of the Ba₃BiI₃ perovskite through Density Functional Theory (DFT) calculations and SCAPS-1D simulations. The DFT calculations, utilizing the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, reveal that Ba₃BiI₃ exhibits a direct bandgap of 1.43&#xa0;eV, making it a promising candidate for solar energy applications. Structural optimization shows excellent stability with negative formation and cohesive energies. To explore its photovoltaic potential, Ba₃BiI₃ was integrated into a solar cell architecture, and the influence of various hole and electron transport layers (HTL and ETL) on the device’s performance was evaluated. SCAPS-1D modeling suggests that the Al/FTO/SnS₂/Ba₃BiI₃/MoO<sub>3</sub>/Au configuration delivers optimal device performance with a power conversion efficiency (PCE) of 30.27%, a short-circuit current density (JSC) of 28.37&#xa0;mA/cm², an open-circuit voltage (VOC) of 1.2367&#xa0;V, and a fill factor (FF) of 88.77%. These findings highlight the potential of Ba₃BiI₃ as an efficient, lead-free alternative for next-generation perovskite solar cells. Future work will focus on experimental validation and further optimization of device structures to enhance photovoltaic performance.</p>

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DFT and SCAPS-1D Modeling of Ba3BiI3 Perovskite Solar Cells: Exploring the Influence of HTL and ETL Materials

  • 期刊论文

  • 发表日期：

    2025年6月15日

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  • Lakhdar Benahmedi,
  • Anissa Besbes,
  • Radouan Djelti,
  • Samia Moulebhar,
  • Ali Aissani,
  • Sidahmed Bendehiba

摘要

In this study, we present a comprehensive analysis of the structural, electronic, and optical properties of the Ba₃BiI₃ perovskite through Density Functional Theory (DFT) calculations and SCAPS-1D simulations. The DFT calculations, utilizing the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, reveal that Ba₃BiI₃ exhibits a direct bandgap of 1.43 eV, making it a promising candidate for solar energy applications. Structural optimization shows excellent stability with negative formation and cohesive energies. To explore its photovoltaic potential, Ba₃BiI₃ was integrated into a solar cell architecture, and the influence of various hole and electron transport layers (HTL and ETL) on the device’s performance was evaluated. SCAPS-1D modeling suggests that the Al/FTO/SnS₂/Ba₃BiI₃/MoO3/Au configuration delivers optimal device performance with a power conversion efficiency (PCE) of 30.27%, a short-circuit current density (JSC) of 28.37 mA/cm², an open-circuit voltage (VOC) of 1.2367 V, and a fill factor (FF) of 88.77%. These findings highlight the potential of Ba₃BiI₃ as an efficient, lead-free alternative for next-generation perovskite solar cells. Future work will focus on experimental validation and further optimization of device structures to enhance photovoltaic performance.