article · Solar Compass
Computational modelling using density functional theory evaluates two lead-free double perovskite semiconductors, Rb2AgInF6 and Rb2AgIrF6, for photovoltaic applications. Calculations of formation energy, phonon dispersion, and the Goldschmidt tolerance factor confirm both materials possess thermodynamic stability within a cubic crystal structure. Electronic property analyses identify direct band gaps of 1.81 eV for Rb2AgInF6 and 1.45 eV for Rb2AgIrF6. Both compounds display strong ultraviolet light absorption and high refractive indices at lower energies, with Rb2AgIrF6 also demonstrating an enhanced plasmonic response. Device-level simulation of a CdS/Rb2AgIrF6/MgCuCrO2 heterojunction solar cell indicates that an optimised absorber thickness of 0.6 micrometres and an acceptor concentration of 10 to the power of 17 per cubic centimetre yields a power conversion efficiency of 30.18 percent, accompanied by an open-circuit voltage of 1.3661 V and a fill factor of 78.85 percent.
Traditional high-efficiency perovskite solar cells rely heavily on toxic lead, posing environmental and health risks that hinder widespread adoption. Identifying stable, non-toxic alternatives with favourable electronic and optical profiles is essential for sustainable solar energy. This work computationally identifies two stable, lead-free materials with high light absorption, offering an environmentally benign blueprint for designing efficient next-generation solar devices.
The findings could inform the development of non-toxic, high-efficiency solar cells by photovoltaic manufacturers and material developers seeking lead-free absorber alternatives. However, because the results stem exclusively from theoretical density functional theory and one-dimensional device simulations, the technology remains at an early computational research stage. Physical synthesis, experimental validation, and stability testing under operating conditions will be required before commercial development can proceed.
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In this research, we investigate the structural and optoelectronic properties of Rb 2 AgInF 6 and Rb 2 AgIrF 6 by using Density Functional Theory. The Goldschmidt tolerance factor, phonon dispersion and formation energy demonstrate their thermodynamic stability in the cubic structure. The obtained lattice constants a , by structural optimization, are 9.1070 Å and 8.9155 Å for Rb 2 AgInF 6 and Rb 2 AgIrF 6 compounds, respectively. The examination of the electronic properties shows that the compounds exhibit a direct band gap of 1.81 eV and 1.45 eV for Rb 2 AgInF 6 and Rb 2 AgIrF 6 , respectively, making them promising for photovoltaic applications. In addition, the optical properties analysis, performed over the entire calculated energy spectrum ranging from 0 to 12 eV, shows strong ultraviolet absorption, a high refractive index at low energy, and an improved plasmonic response for Rb 2 AgIrF 6 . These results confirm the potential of the studied materials as high-performance active layers in photovoltaic solar cells. Furthermore, the study of various parameters of CdS/Rb 2 AgIrF 6 /MgCuCrO 2 heterojunction solar cell was investigated using the SCAPS-1D simulator. Under optimized conditions, corresponding to an absorber thickness of 0.6 μ and an acceptor concentration of 10 17 cm −3 , the device achieves a power conversion efficiency (PCE) of η =30.18%, with an open-circuit voltage (Voc) of 1.3661 V, a short-circuit current density (Jsc) of 28.0146 mA/cm 2 , and a fill factor (FF) of 78.85%. These findings demonstrate the promising potential of Rb 2 AgIrF 6 as a lead-free absorber material for next-generation photovoltaic applications.
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DOI: 10.1016/j.solcom.2026.100186
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