Lead-Free Double Perovskite Semiconductors for Advanced Solar Cells: Compositional Engineering Interface Physics and Photovoltaic Performance

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Original abstract

Lead-based halide perovskites have emerged as a dominant force in next-generation photovoltaics, achieving certified power conversion efficiencies (PCE) exceeding 25.7%. However, their commercial deployment is fundamentally restricted by the high toxicity of water-soluble lead (Pb2+) and intrinsic structural instability under moisture, UV, and thermal stresses. Lead-free double perovskites with the general formula A2B'B''X6 offer a chemically stable, non-toxic alternative by heterovalent substitution of two Pb2+ ions with an ordered arrangement of monovalent (B') and trivalent (B'') cations. This paper investigates the electronic, optical, and photovoltaic characteristics of cesium-based double perovskites, specifically focusing on the Cs2AgBiBr6 matrix. We address its primary limitation—a wide, indirect bandgap of approximately 1.95eV—via targeted chemical modifications including Molybdenum (Mo) and Gallium (Ga) sub-cationic doping, and energy-level aligned interface passivation using Aluminum-doped Zinc Oxide (AZO). Combining experimental thin-film synthesis via sol-gel/spin-coating methods with computational modeling via SCAPS-1D (Solar Cell Capacitance Simulator), we demonstrate a pathway toward tuning the bandgap down to 1.81 eV and optimizing charge transport. The results show that interface-engineered Cs2AgBiBr6 devices achieve enhanced power conversion efficiencies, marking a significant milestone toward non-toxic, structurally resilient, eco-friendly photovoltaic technologies.

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