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<p>This study investigates the structural, electronic, and optical properties of RbGeI₃ as a lead-free perovskite absorber using Density Functional Theory (DFT) calculations and SCAPS-1D simulations. DFT analysis confirms its stable orthorhombic structure, suitable bandgap, high dielectric constant, and strong visible-light absorption, making it a promising material for photovoltaic applications. To optimize device performance, we designed RbGeI₃-based perovskite solar cells (PSCs) with fluoride-doped tin oxide (FTO) as the front electrode, titanium dioxide (TiO₂) as the electron transport layer (ETL), and five different copper-based hole transport layers (HTLs), including CuO, CuSbS₂, Cu₂O, CuSCN, and CuI. Copper-based HTLs were chosen for their high conductivity, stability, cost-effectiveness, and ease of fabrication compared to conventional organic HTLs. Our optimization of absorber thickness, doping concentrations, and interfacial properties identified CuI as the most efficient HTL, achieving a power conversion efficiency of 18.97%, an open-circuit voltage of 0.777&#xa0;V, a short-circuit current density of 33.969&#xa0;mA/cm², and a fill factor of 71.93%. This study presents the first systematic evaluation of copper-based HTLs in RbGeI₃ PSCs, demonstrating their advantages in charge transport and stability. By integrating a lead-free absorber with low-cost, scalable inorganic HTLs, our work contributes to the development of high-efficiency and environmentally sustainable PSCs.</p>

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Exploring RbGeI₃ based perovskite solar cells: a comprehensive DFT study and SCAPS analysis with copper-based hole transport layers

  • 期刊论文

  • 发表日期：

    2025年7月18日

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  • Manasvi Raj,
  • Anshul Aggarwal,
  • Aditya Kushwaha,
  • Neeraj Goel

摘要

This study investigates the structural, electronic, and optical properties of RbGeI₃ as a lead-free perovskite absorber using Density Functional Theory (DFT) calculations and SCAPS-1D simulations. DFT analysis confirms its stable orthorhombic structure, suitable bandgap, high dielectric constant, and strong visible-light absorption, making it a promising material for photovoltaic applications. To optimize device performance, we designed RbGeI₃-based perovskite solar cells (PSCs) with fluoride-doped tin oxide (FTO) as the front electrode, titanium dioxide (TiO₂) as the electron transport layer (ETL), and five different copper-based hole transport layers (HTLs), including CuO, CuSbS₂, Cu₂O, CuSCN, and CuI. Copper-based HTLs were chosen for their high conductivity, stability, cost-effectiveness, and ease of fabrication compared to conventional organic HTLs. Our optimization of absorber thickness, doping concentrations, and interfacial properties identified CuI as the most efficient HTL, achieving a power conversion efficiency of 18.97%, an open-circuit voltage of 0.777 V, a short-circuit current density of 33.969 mA/cm², and a fill factor of 71.93%. This study presents the first systematic evaluation of copper-based HTLs in RbGeI₃ PSCs, demonstrating their advantages in charge transport and stability. By integrating a lead-free absorber with low-cost, scalable inorganic HTLs, our work contributes to the development of high-efficiency and environmentally sustainable PSCs.