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Simulation of natural dyes adsorbed on TiO2for photovoltaic applications

dc.contributor.authorGomez T.
dc.contributor.authorJaramillo F.
dc.contributor.authorSchott E.
dc.contributor.authorArratia-Pérez R.
dc.contributor.authorZarate X.
dc.date.accessioned2020-09-02T22:19:19Z
dc.date.available2020-09-02T22:19:19Z
dc.date.issued2017
dc.identifier10.1016/j.solener.2016.12.023
dc.identifier.citation142, , 215-223
dc.identifier.issn0038092X
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4701
dc.descriptionThe study of the electronic structure and optical properties of natural pigments using state of the art time-dependent first-principles calculations is presented to highlight their usefulness for photo electrochemical devices. Ground state geometries, UV–vis spectra and photovoltaic properties are reported. In the family of chosen anthocyanidins, it is observed that the frontier molecular orbitals (FMOs) are mainly localized over the whole molecule with exceptions noted for Delphinidin and Petunidin, while in the anthocyanins all the FMOs are localized over the three rings of the molecule, without any contribution of the glycoside motifs. Conversely, the interaction between Cyanidin and Cyanidin 3,5-diglucoside with TiO2as the semiconductor in its cluster and surface form was also studied using periodic density functional calculations for suitable supercell models representing the systems of interest. For the Cyanidin 3,5-diglucoside/TiO2system the results showed that its highest occupied molecular orbital (HOMO) is located in the TiO2bandgap and its lowest unoccupied molecular orbital (LUMO) is close to the TiO2conduction band minimum (CB) leading to greatly enhanced visible light absorption. © 2016 Elsevier Ltd
dc.language.isoen
dc.publisherElsevier Ltd
dc.subjectDye-sensitized solar cell
dc.subjectOptical spectra
dc.subjectTD-DFT
dc.subjectCalculations
dc.subjectDye-sensitized solar cells
dc.subjectDyes
dc.subjectElectronic structure
dc.subjectGround state
dc.subjectLight absorption
dc.subjectMolecular orbitals
dc.subjectMolecules
dc.subjectOptical properties
dc.subjectElectronic structure and optical properties
dc.subjectFirst-principles calculation
dc.subjectFrontier molecular orbitals
dc.subjectHighest occupied molecular orbital
dc.subjectLowest unoccupied molecular orbital
dc.subjectOptical spectra
dc.subjectPhoto-electrochemical device
dc.subjectTD-DFT
dc.subjectTitanium compounds
dc.subjectadsorption
dc.subjectdye
dc.subjectelectrical conductivity
dc.subjectoptical property
dc.subjectphotovoltaic system
dc.subjectphysicochemical property
dc.subjectpigment
dc.subjectsolar power
dc.subjectspectrum
dc.subjecttitanium
dc.titleSimulation of natural dyes adsorbed on TiO2for photovoltaic applications
dc.typeArticle


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