Theoretical study of novel D-A-π-A-π-A conjugated organic dye sensitizers : impact of alkyl chain and electron-withdrawing functional groups substitution
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
