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<p>This study investigates the photovoltaic (PV) performance of three environmentally friendly double perovskite materials (DPMs) Cs<sub>2</sub>SnBr<sub>6</sub>, Cs<sub>2</sub>SnI<sub>6</sub>, and Cs<sub>2</sub>PdBr<sub>6</sub> for application in lead-free perovskite solar cells (PSCs). Simulations were conducted using SCAPS-1D software, with TiO<sub>2</sub> as the electron transport layer (ETL) and CuI as the hole transport layer (HTL), configured in the device structure: (FTO/TiO<sub>2</sub>/Absorber/CuI/Au<b>)</b>. Among the three configurations, Device 1 (Cs<sub>2</sub>SnBr<sub>6</sub> based) demonstrated superior performance, achieving power conversion efficiency (PCE) of 31.06%, open-circuit voltage (V<sub>OC</sub>) of 1.2641&#xa0;V, short-circuit current density (J<sub>SC</sub>) 33.001 mA.cm<sup>-2</sup>, and fill factor (FF) of 74.45%. Device 2 (Cs<sub>2</sub>SnI<sub>6</sub> based) and Device 3 (Cs<sub>2</sub>PdBr<sub>6</sub> based) achieved PCEs of 30.39% and 27.18%, respectively. Critical factors influencing device performance, including active layer thickness, interfacial defects (IDD), defect density (N<sub>t</sub>) vs. thickness, temperature variation (T in K), and series (R<sub>S</sub>) and shunt resistances (R<sub>Sh</sub>) were thoroughly analyzed. In addition, J–V characteristics and external quantum efficiency (EQE) spectra were evaluated to optimize and validate device efficiency. The findings identify Cs<sub>2</sub>SnBr<sub>6</sub> as a promising lead-free DPM, offering an excellent balance between photovoltaic performance and environmental sustainability. This study also establishes a comprehensive simulation framework for the selection and optimization of Cs-based lead-free DPMs, uniquely providing a side-by-side comparison of multiple absorber materials under identical device configurations, an approach that has been largely overlooked in earlier works. These insights contribute meaningfully toward the design of stable and efficient next-generation PSCs.</p>

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Performance Benchmarking of Lead-Free Double Perovskites: Design Optimization and Comparative Analysis of Inorganic Cs2BX6 (B = Sn, Pd; X = Br, I) Perovskites for Efficient PSCs

  • 期刊论文

  • 发表日期：

    2025年8月9日

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  • Akash Anand Verma,
  • D. K. Dwivedi

摘要

This study investigates the photovoltaic (PV) performance of three environmentally friendly double perovskite materials (DPMs) Cs2SnBr6, Cs2SnI6, and Cs2PdBr6 for application in lead-free perovskite solar cells (PSCs). Simulations were conducted using SCAPS-1D software, with TiO2 as the electron transport layer (ETL) and CuI as the hole transport layer (HTL), configured in the device structure: (FTO/TiO2/Absorber/CuI/Au). Among the three configurations, Device 1 (Cs2SnBr6 based) demonstrated superior performance, achieving power conversion efficiency (PCE) of 31.06%, open-circuit voltage (VOC) of 1.2641 V, short-circuit current density (JSC) 33.001 mA.cm-2, and fill factor (FF) of 74.45%. Device 2 (Cs2SnI6 based) and Device 3 (Cs2PdBr6 based) achieved PCEs of 30.39% and 27.18%, respectively. Critical factors influencing device performance, including active layer thickness, interfacial defects (IDD), defect density (Nt) vs. thickness, temperature variation (T in K), and series (RS) and shunt resistances (RSh) were thoroughly analyzed. In addition, J–V characteristics and external quantum efficiency (EQE) spectra were evaluated to optimize and validate device efficiency. The findings identify Cs2SnBr6 as a promising lead-free DPM, offering an excellent balance between photovoltaic performance and environmental sustainability. This study also establishes a comprehensive simulation framework for the selection and optimization of Cs-based lead-free DPMs, uniquely providing a side-by-side comparison of multiple absorber materials under identical device configurations, an approach that has been largely overlooked in earlier works. These insights contribute meaningfully toward the design of stable and efficient next-generation PSCs.