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

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dc.contributor.authorKirenga, Peter
dc.contributor.authorMkoma, Stelyus L.
dc.contributor.authorMlowe, Sixberth
dc.contributor.authorMsambwa, Yohana
dc.contributor.authorKiruri, Lucy W.
dc.contributor.authorJacob, Fortunatus R.
dc.contributor.authorMgaya, James E.
dc.contributor.authorKinunda, Grace A.
dc.contributor.authorDeogratias, Geradius
dc.date.accessioned2024-06-17T22:42:56Z
dc.date.available2024-06-17T22:42:56Z
dc.date.issued2022-02-23
dc.description.abstractA 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.en_US
dc.description.sponsorshipUniversity of Dar es Salaamen_US
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2022.113644
dc.identifier.urihttps://repository.udsm.ac.tz/handle/123456789/6084
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectChalcogenen_US
dc.subjectDFT/TD-DFTen_US
dc.subjectDSSCen_US
dc.subjectOptoelectronicsen_US
dc.subjectTPAen_US
dc.titleInfluence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approachen_US
dc.typeJournal Articleen_US
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