Optoelectronic properties fine-tuning through chalcogenide-based pi-bridge for dye molecules featuring hydantoin anchoring group: first-principle calculations

This study investigates the effect of chalcogenides and electron-withdrawing groups CN and F on the optoelectronic properties using DFT and TD-DFT methods, with a focus on the use of a hydantoin anchoring group as an alternative to carboxylic acid-based groups. The results show that the studied dyes have a planar structure that facilitates intramolecular charge transfer and that propeller-shaped terminal phenyl rings help reduce dye aggregation. The maximum absorption was observed between 485 and 627 nanometres, and bathochromic shifts in UV-Vis spectra were observed in the order NH, S, O, Se, and Te for both F- and CN-containing dyes. Excited-state lifetime was highest for dyes containing heavier chalcogenides. Adsorption energies of the dye onto TiO2 anatase (101) with 3 x 6 supercell were found in the range of 0.13-0.79 eV and 0.61-1.54 eV for CN and F-containing dyes, respectively. Dyes featuring Se and Te exhibit superior properties for dye-sensitized solar cell application, and chalcogenide-based dyes are worthy of experimental synthesis. Overall, the study provides valuable insights into the optoelectronic properties of dyes and their potential use in more efficient solar cell technologies.