2-Hexylthiophene-substituted alizarin-based (D–π–A) organic dyes for dye-sensitized solar cell applications:: density functional theory and UV–Vis studies

Simple item page
dc.contributor.authorAbubakari, I.
dc.contributor.authorBabu, S.
dc.contributor.authorVuai, S.
dc.contributor.authorMakangara, J.
dc.date.accessioned2023-05-25T10:22:32Z
dc.date.available2023-05-25T10:22:32Z
dc.date.issued2021
dc.descriptionFull text article. Also available at https://journals.sagepub.com/doi/pdf/10.1177/1747519820922450en_US
dc.description.abstractThis work reports density functional theory and time-dependent density functional theory calculations of the optimized geometries, electronic structures and optical properties of molecular dyes D1, D2, D3, D4, D5, and D6 formulated through substitution of 2-hexylthiophene to alizarin using the hybrid functional B3LYP and 6-31G (d,p) basis sets. The dyes are considered as potential pigments for dye-sensitized solar cells. For all dyes, HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) analysis results in positive outcomes upon electron injection to semiconductors and subsequent dye regeneration by the electrolyte. It is found that charge transfer is from the thiophene and unsubstituted ring of alizarin to the substituted ring of alizarin containing C=O and OH groups. The C=O groups are observed to be very important in strengthening the dyes as they are revealed to be the anchoring group bonding to the TiO2 semiconductor. Comparatively, dye D6 is observed to possess high absorption ability and electron injection power through a study of the light-harvesting efficiency and injection driving force (ΔGinject). The estimated values of open-circuit voltage (Voc) for the computed dyes are also presented. Decisively, all the considered dyes prove to be useful as potential photosensitizers in solar cells using a TiO2 semiconductor and I I− −/ 3 coupling electrolyte.en_US
dc.identifier.citationAbubakari, I., Babu, S., Vuai, S., & Makangara, J. (2021). 2-Hexylthiophene-substituted alizarin-based (D–π–A) organic dyes for dye-sensitized solar cell applications: density functional theory and UV–Vis studies. Journal of Chemical Research, 45(1-2), 13-20.en_US
dc.identifier.otherURL: https://journals.sagepub.com/doi/pdf/10.1177/1747519820922450
dc.identifier.otherDOI: https://journals.sagepub.com/doi/10.1177/1747519820922450
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3994
dc.language.isoenen_US
dc.publisherScience Reviews Ltd.en_US
dc.subject2-Hexylthiopheneen_US
dc.subjectAbsorption propertiesen_US
dc.subjectAlizarinen_US
dc.subjectDye-sensitized solar cellsen_US
dc.subjectIntramolecular charge transferen_US
dc.subjectPhotovoltaic propertiesen_US
dc.title2-Hexylthiophene-substituted alizarin-based (D–π–A) organic dyes for dye-sensitized solar cell applications:: density functional theory and UV–Vis studiesen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Ismail Msangi_ 2-Hexylthiophene-sub stituted.pdf
Size:
902.07 KB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles