Kirenga, PeterMkoma, Stelyus L.Mlowe, SixberthMsambwa, YohanaKiruri, Lucy W.Jacob, Fortunatus R.Mgaya, James E.Kinunda, Grace A.Deogratias, Geradius2024-06-172024-06-172022-02-23https://repository.udsm.ac.tz/handle/123456789/6084A series of sensitizers with D-π-π-A architectural framework have been fine-tuned through a variation of het eroatoms (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