Optical and Electronic Properties of Para-Functionalized Triphenylamine-Based Dyes: A Theoretical Study

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dc.contributor.authorMkoma, Stelyus L.
dc.contributor.authorMsambwa, Yohana
dc.contributor.authorJacob, Fortunatus R.
dc.contributor.authorKiruri, Lucy W.
dc.contributor.authorKinunda, Grace A.
dc.contributor.authorMlowe, Sixberth
dc.contributor.authorDeogratias, Geradius
dc.date.accessioned2021-11-15T08:43:35Z
dc.date.available2021-11-15T08:43:35Z
dc.date.issued2021
dc.descriptionA research article published in Structural Chemistryen_US
dc.description.abstractMolecular engineering of dyes has become a popular and most successful approach towards improvement of photovoltaic power conversion efficiency of dye-sensitized solar cells (DSSCs). We report the geometrical, optical, and electronic properties for para-substituted triphenylamine (TPA)-based dyes with D-π-π-A architecture. Results were realized through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. We used B3LYP/6–31 + G(d,p) and CAM-B3LYP/6–31 + G(d,p) level of theory for DFT and TD-DFT, respectively. Six electron-donating (ED) and electron-withdrawing (EW) groups were symmetrically grafted to the para-direction of the phenyl rings. Two anchoring groups namely: cyanoacrylic acid (CA) and hydantoin (HY) were used. Excellent relationships between electronic energies and the Hammett constants (σp) have been reported. The results show that variation of both anchoring groups and substituents significantly affect the absorption of the dyes; maximum absorption for CA dyes was found ranging between 514–571 nm and 470–503 nm for ED and EW groups, respectively, while for HY dyes demonstrated maximum absorption between 502–537 nm and 480–496 nm for ED and EW, respectively. A linear correlation between σp and λmax with R2 > 0.97 was obtained. In addition, the mapping of the HOMO and LUMO energies suggests the intramolecular charge transfer and a strong electronic coupling between dye and semiconductor. Our theoretical calculations show that electron-donating substituents enhance the optoelectronic properties of the dyes. Analysis of chemical descriptors suggests that dyes containing alternative anchoring group HY substituted with –NH2 and –N(CH3)2 may demonstrate improved performance of DSSCs.en_US
dc.description.sponsorshipFinancial support was received from the University of Dar es Salaam through its Directorate of Research Grant Number DUCE-20151 supported FRJ, GAK, YM, SM, and GD, the Kenya Education Network Trust (KENET) for mini-grant supported LWK, and Marian University College supported SLM.en_US
dc.identifier.citationMkoma, S.L., Msambwa, Y., Jacob, F.R. et al. Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study. Struct Chem (2021). https://doi.org/10.1007/s11224-021-01837-4en_US
dc.identifier.issnElectronic ISSN 1572-9001
dc.identifier.issnPrint ISSN 1040-0400
dc.identifier.otherDOI https://doi.org/10.1007/s11224-021-01837-4
dc.identifier.urihttps://link.springer.com/article/10.1007/s11224-021-01837-4
dc.identifier.urihttp://ir-library.ku.ac.ke/handle/123456789/23000
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.subjectTriphenylamineen_US
dc.subjectDFTen_US
dc.subjectTD-DFTen_US
dc.subjectAnchoring groupen_US
dc.subjectDonorsen_US
dc.subjectAcceptorsen_US
dc.titleOptical and Electronic Properties of Para-Functionalized Triphenylamine-Based Dyes: A Theoretical Studyen_US
dc.typeArticleen_US
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