Density functional theory analysis of fluorene-based donor-π-acceptor dyes: Absorption spectral typing and performance under indoor lighting conditions

초록

We engineered fluorene-based dyes with various π-bridge motifs for indoor photovoltaic applications. Density functional theory (DFT) calculations with B3LYP/6-31G(d,p), validated through benchmark studies, revealed comprehensive structure-property relationships governing optical and electronic characteristics. Quantitative analysis identified four absorption spectral types (A-D), characterized by distinct intramolecular charge transfer (ICT) patterns and chemical reactivity parameters. Type A dyes exhibited optimal characteristics for indoor applications with balanced light harvesting and transparency, while Type B dyes demonstrated superior performance under AM 1.5G and LED 3200 K conditions. Types C and D showed higher transparency but varying performance under different indoor light sources. These findings provide experimentally verifiable molecular design principles for optimizing indoor dye-sensitized solar cells (DSSCs), emphasizing spectral matching while maintaining aesthetic integration. Copyright © 2025. Published by Elsevier B.V.

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