Optimizing photovoltaic performance of D-it-A-type organic dye: A DFT/ TD-DFT study on promising aromatic heterocycles anchoring groups

The focus of this paper is to investigate the influence of promising anchoring groups in organic dye on the photoelectric performance and the charge transfer dynamics process. Conducting in-depth exploration of the geometric and electronic structure, optical absorption properties of dyes based on novel aromatic and acidic anchoring groups by using density functional theory (DFT) and time-dependent (TD-DFT) methods. Employing quantum dynamics simulations to elucidate how anchoring groups affect the charge transfer at the dye/TiO2 interface. The calculation results indicate that the carbon-conjugated structure in aromatic heterocycles can effectively broaden spectra absorption band, and enhance donor-acceptor coupling and charge injection at the dye/TiO2 interface compared to the nitrogen-conjugated heterocycles. The introduction of electron-withdrawing group and acidic adsorption group can highly improve light absorption performance, but the interfacial charge transfer rate is slower compared to carbon-conjugated aromatic heterocycles. Overall, it is expected that these findings will greatly enrich the understanding of anchoring groups in organic dyes and offer valuable insights for the design of efficient dye sensitizers.