Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach

[Display omitted] •The influence of NH, O, S, Se and Te heteroatoms on the optical and electronic properties of dyes was investigated.•Two anchoring groups namely cyanoacrylic and hydantoin have been used.•The findings reveal that less electronegative heteroatoms improve the absorption characteristics of the sensitizers.•Adsorption of dyes on semiconductor are thermodynamically favourable as revealed from the binding energies using (TiO2)6 cluster. A series of sensitizers with D-π-π-A architectural framework have been fine-tuned through a variation of heteroatoms (NH, O, Se, and Te) in the π-spacers. Cyanoacrylic acid and hydantoin were used as the acceptor groups. The geometrical and electronic properties were investigated through density functional theory (DFT) and time-dependent DFT (TD-DFT) , respectively. To determine stable dye-TiO2 configuration, the binding energies are reported. The driving force of charge injection and dye regeneration range between 0.00 to −0.77 eV and −0.133 to −1.60 eV, respectively, suggesting spontaneous processes. Chalcogen heteroatoms (S, Se, and Te) improved absorption within the visible and NIR regions. The binding energies of dye on (TiO2)6 cluster range between −8.32 to −9.62 eV and −7.77 to −8.98 eV for cyanoacrylic acid and hydantoin dyes, respectively. The findings suggest that the inclusion Se and Te heteroatoms may boost the performance of DSSCs when compared to parent materials containing S.