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dc.contributor.authorGomez T.
dc.contributor.authorHermann G.
dc.contributor.authorZarate X.
dc.contributor.authorPérez-Torres J.F.
dc.contributor.authorTremblay J.C.
dc.date.accessioned2020-09-02T22:19:19Z
dc.date.available2020-09-02T22:19:19Z
dc.date.issued2015
dc.identifier10.3390/molecules200813830
dc.identifier.citation20, 8, 13830-13853
dc.identifier.issn14203049
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4700
dc.descriptionIn this work, we adopt a quantum mechanical approach based on time-dependent density functional theory (TDDFT) to study the optical and electronic properties of alizarin supported on TiO2 nano-crystallites, as a prototypical dye-sensitized solar cell. To ensure proper alignment of the donor (alizarin) and acceptor (TiO2 nano-crystallite) levels, static optical excitation spectra are simulated using time-dependent density functional theory in response. The ultrafast photoelectron transfer from the dye to the cluster is simulated using an explicitly time-dependent, one-electron TDDFT ansatz. The model considers the δ-pulse excitation of a single active electron localized in the dye to the complete set of energetically accessible, delocalized molecular orbitals of the dye/nano-crystallite complex. A set of quantum mechanical tools derived from the transition electronic flux density is introduced to visualize and analyze the process in real time. The evolution of the created wave packet subject to absorbing boundary conditions at the borders of the cluster reveal that, while the electrons of the aromatic rings of alizarin are heavily involved in an ultrafast charge redistribution between the carbonyl groups of the dye molecule, they do not contribute positively to the electron injection and, overall, they delay the process. © 2015 by the authors.
dc.language.isoen
dc.publisherMDPI AG
dc.subjectDye-sensitized solar cell
dc.subjectElectronic flux density
dc.subjectOptical spectra
dc.subjectalizarin
dc.subjectanthraquinone derivative
dc.subjecttitanium
dc.subjecttitanium dioxide
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectphotochemistry
dc.subjectspectroscopy
dc.subjectthermodynamics
dc.subjectthree dimensional imaging
dc.subjectAnthraquinones
dc.subjectElectrons
dc.subjectImaging, Three-Dimensional
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectPhotochemical Processes
dc.subjectSpectrum Analysis
dc.subjectThermodynamics
dc.subjectTitanium
dc.titleImaging the ultrafast photoelectron transfer process in alizarin-TiO2
dc.typeArticle


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