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<p>Recent advancements in perovskite solar cells (PSCs) have driven extensive research into improving their performance, leveraging their exceptional optoelectronic properties. However, the toxicity of lead (Pb) in conventional perovskites has led to a search for alternatives that are less toxic. In this study, the double perovskite material Rb<sub>2</sub>AgBiBr<sub>6</sub> is investigated as a potential lead-free absorber material for photovoltaic (PV) applications. We show that it has a direct bandgap of 1.66&#xa0;eV, high charge carrier conductivity, and high absorption in the visible spectrum, all calculated using density functional theory (DFT). Analysis of the density of states (DOS) indicates that the Bi-s and Ag-s states are important, and Rb–Br bonding is important for the structural stability. Furthermore, SCAPS-1D simulations are performed to optimize device performances using various electron transport layers (ETLs) (Nb<sub>2</sub>O<sub>5</sub>, CdZnS, AZnO, LBSO) and hole transport layers (HTLs) (MASnBr<sub>3</sub>, CNTs, CdTe, Cu<sub>2</sub>O, GaAs, Sb<sub>2</sub>S<sub>3</sub>, ZnTe, PTAA, PEDOT:PSS, and P3HT). Among these ETLs and HTLs, the combination of Nb<sub>2</sub>O<sub>5</sub>showed the best performance, followed by CdZnS, AZnO, LBSO, and MASnBr<sub>3</sub>. The fluorine-doped tin oxide (FTO)/Nb<sub>2</sub>O<sub>5</sub>/Rb<sub>2</sub>AgBiBr<sub>6</sub>/MASnBr<sub>3</sub>/Au configuration was found to be the most efficient, with power conversion efficiency (PCE) of 24.98%, while the values of <i>J</i><sub>SC</sub>, <i>V</i><sub>OC</sub>, and FF were 20.77&#xa0;mA/cm<sup>2</sup>, 1.44&#xa0;V, and 83.17%, respectively. Generation/recombination rates, quantum efficiency (QE), and <i>J</i>–<i>V</i> characteristics were further analyzed, which confirmed the robustness of the device. The effect of series/shunt resistance, operating temperature, and defect density on the performance was also investigated, which showed that they were stable under different scenarios. These results position Rb<sub>2</sub>AgBiBr<sub>6</sub> as a promising, environmentally friendly material to replace lead-based perovskites in next-generation solar cells and suggest a viable route to developing abundant, stable, and efficient alternatives to lead-based perovskites. The work offers valuable insights that are important for future experimental manufacturing, facilitating the development of eco-friendly photovoltaics.</p>

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High-Efficiency Lead-Free Rb2AgBiBr6 Perovskite Solar Cells: Computational Design and Optimization Using DFT and SCAPS-1D Simulations

  • 期刊论文

  • 发表日期：

    2026年7月18日

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  • Asad Ullah,
  • Muhammad Asad,
  • Ihtisham-ul-haq,
  • Rafi Ullah,
  • Muhammad Rafiq,
  • Alishba Zulfiqar,
  • M. Atif

摘要

Recent advancements in perovskite solar cells (PSCs) have driven extensive research into improving their performance, leveraging their exceptional optoelectronic properties. However, the toxicity of lead (Pb) in conventional perovskites has led to a search for alternatives that are less toxic. In this study, the double perovskite material Rb2AgBiBr6 is investigated as a potential lead-free absorber material for photovoltaic (PV) applications. We show that it has a direct bandgap of 1.66 eV, high charge carrier conductivity, and high absorption in the visible spectrum, all calculated using density functional theory (DFT). Analysis of the density of states (DOS) indicates that the Bi-s and Ag-s states are important, and Rb–Br bonding is important for the structural stability. Furthermore, SCAPS-1D simulations are performed to optimize device performances using various electron transport layers (ETLs) (Nb2O5, CdZnS, AZnO, LBSO) and hole transport layers (HTLs) (MASnBr3, CNTs, CdTe, Cu2O, GaAs, Sb2S3, ZnTe, PTAA, PEDOT:PSS, and P3HT). Among these ETLs and HTLs, the combination of Nb2O5showed the best performance, followed by CdZnS, AZnO, LBSO, and MASnBr3. The fluorine-doped tin oxide (FTO)/Nb2O5/Rb2AgBiBr6/MASnBr3/Au configuration was found to be the most efficient, with power conversion efficiency (PCE) of 24.98%, while the values of JSC, VOC, and FF were 20.77 mA/cm2, 1.44 V, and 83.17%, respectively. Generation/recombination rates, quantum efficiency (QE), and J–V characteristics were further analyzed, which confirmed the robustness of the device. The effect of series/shunt resistance, operating temperature, and defect density on the performance was also investigated, which showed that they were stable under different scenarios. These results position Rb2AgBiBr6 as a promising, environmentally friendly material to replace lead-based perovskites in next-generation solar cells and suggest a viable route to developing abundant, stable, and efficient alternatives to lead-based perovskites. The work offers valuable insights that are important for future experimental manufacturing, facilitating the development of eco-friendly photovoltaics.