A rational design of high efficient and low-cost dye sensitizer with exceptional absorptions: Computational study of cyanidin based organic sensitizer

dc.contributor.authorGalappaththi, K
dc.contributor.authorEkanayake, P
dc.contributor.authorPetra, MI
dc.date.accessioned2023-04-06T08:01:02Z
dc.date.available2023-04-06T08:01:02Z
dc.date.issued2018
dc.description.abstractWe have computationally designed and characterized a series of new organic D−π−A architected dyes that have originated from cyanidin, which is vastly available in nature, for effective sensitization of DSSCs with absorption spectra extending up to near infrared region. Cyanidin acts as the donor group while cyanoacrylic acid and thieno [3, 2-b] thiophene are employed as the acceptor and π-spacer, respectively. Sensitization performance, depending on the substituted position of the π-spacer-acceptor (π-A) combination on cyanidin molecule, is examined by the results of density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations. The calculated data of free energy change driving force ( ), electron regeneration driving force ( ), open circuit potential and light harvesting efficiency (LHE) suggest two preferred substitutions of π-A combination to cyanidin molecule that leads to an efficient DSSC. At LUMO the designed sensitizers have denser electron cloud towards acceptor group that leads to an efficient electron injection process. All π-A substitutions resulted a broader absorption spectrum with a redshift up to 2500 nm which is a significant improvement compared to the vast majority of reported sensitizers.en_US
dc.identifier.citationGalappaththi, K., Ekanayake, P., & Petra, M. I. (2018). A rational design of high efficient and low-cost dye sensitizer with exceptional absorptions: Computational study of cyanidin based organic sensitizer. Solar Energy, 161, 83–89. https://doi.org/10.1016/j.solener.2017.12.027en_US
dc.identifier.databaseScienceDirecten_US
dc.identifier.doidoi.org/10.1016/j.solener.2017.12.027en_US
dc.identifier.issn0038-092Xen_US
dc.identifier.journalSolar Energyen_US
dc.identifier.pgnos83-89en_US
dc.identifier.urihttp://dl.lib.uom.lk/handle/123/20859
dc.identifier.volume161en_US
dc.identifier.year2018en_US
dc.language.isoen_USen_US
dc.publisherElsevieren_US
dc.subjectDensity functional theoryen_US
dc.subjectAbsorption spectraen_US
dc.subjectDye-sensitized solar cellsen_US
dc.subjectCyanidinen_US
dc.subjectThieno thiopheneen_US
dc.subjectMolecular engineeringen_US
dc.titleA rational design of high efficient and low-cost dye sensitizer with exceptional absorptions: Computational study of cyanidin based organic sensitizeren_US
dc.typeArticle-Full-texten_US

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