Abstract Boron dipyrromethene (BODIPY) dyes are known for their strong fluorescence and excellent photostability, making them vital for various photoelectric applications. This study explores how different substituents affect the photophysical properties of BODIPY dyes to improve their performance in dye-sensitized solar cells (DSSCs). We examine six distinct BODIPY dye structures with unique electron-withdrawing (NO2, CHO, Br) and electron-donating (OCH3, NPh2) substituents, along with a hydrogen-substituted variant, and report key photovoltaic parameters, including open-circuit voltage (Voc), short-circuit current density (Jsc), fill factor (FF), and energy conversion efficiency (Ω). Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we analyze the dyes’ light-harvesting efficiency, electron injection efficiency, and overall energy conversion efficiency. Our results indicate that electron-donating groups, especially NPh2 and OCH3, significantly enhance Voc, Jsc, FF, and Ω, leading to improved energy conversion efficiencies. In contrast, while electron-withdrawing substituents increase chemical stability, they typically result in lower photovoltaic performance. This research underscores the importance of strategic substituent selection in optimizing BODIPY dyes for enhanced photoelectric performance, offering valuable insights for designing efficient photovoltaic materials.
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