Abstract
A triphenylamine-based dye sensitizer–the electron donor, added with the embellishment, was designed and analyzed, to serve as a backup molecule for the sensitized solar cells (DSSCs). For a more realistic performance, five sensitizer molecules (ND, NDSH-1∼4) with triphenylamine (TPA) units as election donors (D), 4-benzo[c] [1, 2, 5] thiadiazol segment as acting as auxiliary acceptors (A), 4-ylethynyl as bridge (π) and benzoic acid as the electron acceptor (A) were explored in dichloromethane solvent by the methods of Density functional theory (DFT) and Time-dependent density functional theory (TD-DFT). Meanwhile, to understand the working process of DSSCs more systematically, these dyes adsorbed on (TiO2)16 were further explored. Finally, the effects of triphenylamine modification are summarized and disclosed from the phenomenon of simulation. The results show that the nitrogen-substituted hexyloxy dye exhibits a very narrow band gap and has a distinct red-shifted absorption band compared to the experimental dye ND.
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