Theoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells

Simple item page
dc.contributor.authorMakangara, John J.
dc.contributor.authorSahini, Mtabazi G.
dc.contributor.authorBabu, Numbury Surendra
dc.date.accessioned2024-08-17T10:20:04Z
dc.date.available2024-08-17T10:20:04Z
dc.date.issued2024
dc.descriptionAbstract. Full-text available at https://doi.org/10.1016/j.jics.2023.101118
dc.description.abstractThe optimized structures and absorption spectra of five D-A-type organic dyes (M1, M2, M3, M4, and M5) were investigated using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). These dyes contain the same electron acceptors and -spacers but distinct 3,6- and 2,7-carbazole electron-donating groups. The results showed coplanar geometries for the dyes, which implied strong conjugation. When intramolecular charge transfer was investigated, it was discovered that 3,6-carbazole had a better capacity to give electrons than 2,7-carbazole. These dyes' projected orbital energy levels indicate that excited dyes might successfully decrease by electrolyte while oxidized dyes could successfully inject electrons into semiconductor conduction bands. The study investigated the suitability of different dyes for use in dye-sensitized solar cells (DSSCs) and found that the M2 dye, which contains a thio group as the terminal electron donor, exhibited the most promising optoelectronic properties. In particular, M2 had a narrow energy gap, superior optical qualities, optimal FMO energy levels, the lowest total value, and greater GInject and GReg values compared to the other dyes tested. These factors contributed to M2's superior photosensitizing performance, suggesting that using M2 in DSSCs may lead to higher optoelectronic characteristics and total energy conversion efficiency compared to using other dyes.
dc.identifier.citationMakangara, J. J., & Sahini, M. G. (2024). Theoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells. Journal of the Indian Chemical Society, 101(2), 101118.
dc.identifier.doi10.1016/j.jics.2023.101118
dc.identifier.otherDOI: 10.1016/j.jics.2023.101118
dc.identifier.urihttps://repository.udom.ac.tz/handle/20.500.12661/4687
dc.language.isoen
dc.publisherElsevier BV
dc.relation.ispartofJournal of the Indian Chemical Society
dc.subjectOptimized structures
dc.subjectAbsorption spectra
dc.subjectD-A-type organic dyes
dc.subjectDensity Functional Theory
dc.subjectTime-Dependent Density Functional Theory
dc.subjectElectron acceptors
dc.subjectElectron donors
dc.subjectCarbazole groups
dc.subjectIntramolecular charge transfer
dc.subjectCoplanar geometries
dc.subjectOrbital energy levels
dc.subjectDye-sensitized solar cells
dc.subjectOptoelectronic properties
dc.subjectEnergy gap
dc.subjectFMO energy levels
dc.subjectGInject
dc.subjectGReg
dc.subjectPhotosensitizing performance
dc.subjectEnergy conversion efficiency
dc.titleTheoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells
dc.typeArticle
oaire.citation.issue2
oaire.citation.volume101
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
John makangara,,Theoretical and conceptual framework.pdf
Size:
46.53 KB
Format:
Adobe Portable Document Format
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