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

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dc.contributor.author Balanay, Mannix P.
dc.contributor.author Enopia, Camille Marie G.
dc.contributor.author Lee, Sang Hee
dc.contributor.author Kim, Dong Hee
dc.creator Mannix P., Balanay
dc.date.accessioned 2017-12-15T06:15:38Z
dc.date.available 2017-12-15T06:15:38Z
dc.date.issued 2015-04-05
dc.identifier DOI:10.1016/j.saa.2015.01.002
dc.identifier.citation Mannix 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 382-391 en_US
dc.identifier.issn 13861425
dc.identifier.uri https://www.sciencedirect.com/science/article/pii/S1386142515000128
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/2941
dc.description.abstract Abstract 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.language.iso en en_US
dc.publisher Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy en_US
dc.relation.ispartof Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
dc.subject Density functional theory en_US
dc.subject Long-range corrected functional en_US
dc.subject Electron injection en_US
dc.subject Dye regeneration en_US
dc.subject Reorganization energy en_US
dc.subject Electron lifetime en_US
dc.title Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells en_US
dc.type Article en_US
dc.rights.license Copyright © 2015 Elsevier B.V. All rights reserved.
elsevier.identifier.doi 10.1016/j.saa.2015.01.002
elsevier.identifier.eid 1-s2.0-S1386142515000128
elsevier.identifier.pii S1386-1425(15)00012-8
elsevier.identifier.scopusid 84921519766
elsevier.identifier.pubmedid 25617849
elsevier.volume 140
elsevier.coverdate 2015-04-05
elsevier.coverdisplaydate 5 April 2015
elsevier.startingpage 382
elsevier.endingpage 391
elsevier.openaccess 0
elsevier.openaccessarticle false
elsevier.openarchivearticle false
elsevier.teaser 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...
elsevier.aggregationtype Journal
workflow.import.source science


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