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dc.contributor.authorMendizabal F.
dc.contributor.authorLopéz A.
dc.contributor.authorArratia-Pérez R.
dc.contributor.authorInostroza N.
dc.contributor.authorLinares-Flores C.
dc.date.accessioned2020-09-02T22:22:54Z
dc.date.available2020-09-02T22:22:54Z
dc.date.issued2015
dc.identifier10.1007/s00894-015-2771-5
dc.identifier.citation21, 9, -
dc.identifier.issn16102940
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5295
dc.descriptionThe interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional theory (DFT) calculations at the B3LYP, PBE, and TPSS levels of theory, including dispersion effects. We studied and quantified the interaction of the metallomacrocycle with the TiO2 cluster and the electronic spectrum of the complex. TDDFT calculations using the B3LYP functional were found to be the most suitable for describing the observed absorption energy bands of YD2 and YD2–TiO2. Our calculations show that the diarylamino groups act as electron donors in the photon-induced injection that occurs in DSSCs. The free-energy changes that take place during electron injection support the good performance of YD2 on TiO2 clusters. [Figure not available: see fulltext.] © 2015, Springer-Verlag Berlin Heidelberg.
dc.language.isoen
dc.publisherSpringer Verlag
dc.subjectAbsorption spectra
dc.subjectCoordination energies
dc.subjectTDDFT
dc.subjectYD2–TiO2 model
dc.subjecttitanium dioxide
dc.subjectabsorption
dc.subjectArticle
dc.subjectcalculation
dc.subjectchemical binding
dc.subjectchemical structure
dc.subjectdensity functional theory
dc.subjectdye sensitized solar cell
dc.subjectelectrical equipment
dc.subjectelectron
dc.subjectlight absorption
dc.subjectpriority journal
dc.subjecttheoretical model
dc.subjecttheoretical study
dc.titleInteraction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study
dc.typeArticle


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