Kirenga, PeterMkoma, Stelyus L.Mlowe, SixberthMsambwa, YohanaKiruri, Lucy W.Jacob, Fortunatus R.Mgaya, James E.Kinunda, Grace A.Deogratias, Geradius2024-06-212024-06-212022-02-27Kirenga, P., Mkoma, S. L., Mlowe, S., Msambwa, Y., Kiruri, L. W., Jacob, F. R., ... & Deogratias, G. (2022). Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach. Computational and Theoretical Chemistry, 1210, 113644. https://doi.org/10.1016/j.comptc.2022.113644https://repository.udsm.ac.tz/handle/123456789/6102A 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.enChalcogenDFT/TD-DFTDSSCOptoelectronicsTPAJournal Articlehttps://doi.org/10.1016/j.comptc.2022.113644