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The influence of alkyl chain on the physical and photochemical properties of D-A-π-A-π-A sensitizers (GZ-121 and GZ-124) for dye-sensitized solar cells (DSSCs) was investigated through density functional theory (DFT). Key aspects examined include geometry, optical characteristic, electron injection, intramolecular charge transfer, and dye regeneration. Adsorption models of dye@TiO2, short-circuit
