Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells

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dc.contributor.authorBalanay, Mannix P.
dc.contributor.authorEnopia, Camille Marie G.
dc.contributor.authorLee, Sang Hee
dc.contributor.authorKim, Dong Hee
dc.creatorMannix P., Balanay
dc.date.accessioned2017-12-15T06:15:38Z
dc.date.available2017-12-15T06:15:38Z
dc.date.issued2015-04-05
dc.description.abstractAbstract The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark calculations were conducted using long-range corrected exchange–correlation (xc) functionals with varying separation parameters to be able to predict the excited-state energies of triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at the π-conjugated bridge using thiophene and/or phenyl moieties. The results show that LC-ωPBE xc functional with an optimized parameter provided better correlation with the experimental results compared to the other functionals. The relative shifts of the absorption spectra, light harvesting efficiency, normal dipole moments, as well as the ionization potentials and electron affinities of the dyes were well-correlated with the experimental data. A new set of dyes was designed in an effort to increase its solar cell efficiency that was patterned after PSS with an additional donor moiety such as fluorene, cyclopentaindole, and pyrene attached asymmetrically at the triphenylamine ring. Among the newly designed dyes, analogs that contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) and pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) as the additional donor moiety produced the best photophysical properties and charge-transfer characteristics for a promising dye for solar cell applications.en_US
dc.identifierDOI:10.1016/j.saa.2015.01.002
dc.identifier.citationMannix P. Balanay, Camille Marie G. Enopia, Sang Hee Lee, Dong Hee Kim, Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells, In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 140, 2015, Pages 382-391en_US
dc.identifier.issn13861425
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S1386142515000128
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2941
dc.language.isoenen_US
dc.publisherSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyen_US
dc.relation.ispartofSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
dc.rights.licenseCopyright © 2015 Elsevier B.V. All rights reserved.
dc.subjectDensity functional theoryen_US
dc.subjectLong-range corrected functionalen_US
dc.subjectElectron injectionen_US
dc.subjectDye regenerationen_US
dc.subjectReorganization energyen_US
dc.subjectElectron lifetimeen_US
dc.titleTheoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cellsen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2015-04-05
elsevier.coverdisplaydate5 April 2015
elsevier.endingpage391
elsevier.identifier.doi10.1016/j.saa.2015.01.002
elsevier.identifier.eid1-s2.0-S1386142515000128
elsevier.identifier.piiS1386-1425(15)00012-8
elsevier.identifier.pubmedid25617849
elsevier.identifier.scopusid84921519766
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage382
elsevier.teaserThe use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark...
elsevier.volume140
workflow.import.sourcescience

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