First-principles study on the effect of micro-modified D-A-π-A dyes with triphenylamine acting as a donor on its photoelectric properties

• Published in: Molecular physics 2020-08, Vol.118 (16)
• Main Authors: Cao, Jiameng, Zhang, Xianbin, Zhao, Shihan, Ma, Haohao, Wei, Xuyan
• Format: Article
• Language: English
• Subjects: Absorption spectra; Benzoic acid; Density functional theory; Dichloromethane; donor modification; Dye-sensitised solar cells; Dyes; Elections; First principles; geometric structure; Photoelectric effect; photoelectric parameters; Photoelectricity; Photovoltaic cells; Solar cells; Time dependence; Titanium dioxide; triphenylamine
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2020.1739768

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 (TiO 2 ) 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.