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Authordc.contributor.authorParedes Gil, Katherine 
Authordc.contributor.authorPáez Hernández, Dayán 
Authordc.contributor.authorArratia Pérez, Ramiro 
Authordc.contributor.authorMendizábal Emaldía, Fernando 
Cita de ítemdc.identifier.citationInt J Quantum Chem. 2020;120:e26108.es_ES
Abstractdc.description.abstractTime-dependent density functional theory (TD-DFT)/periodic DFT calculations were performed to determine the role of pro-aromatic organic D-A-pi-A type dyes (the NL1-NL17 family) with Thieno[3,4-b]pyrazine (Tpy) as A acceptor group into dyesensitized solar-cells (DSSC). This work presents a discussion of the ground and excited states of these dyes along with the aromaticity analysis and the electron injection step using a dye@(TiO2)(72) model. The results suggest that the pro-aromatic behavior increases from the thiophene ring to the pyrazine when an acceptor p-bridge such as phenyl is used. This strong pro-aromaticity is also reflected in the electron injection step, studied using a 3x2 3 layer (TiO2)(72) slab model. The resulting adsorption energies (Delta E-ads and Delta G(ads)) and the electron injection (Delta G(inject)) in the stablest coordination mode, Bid_CN_COOH, indicate that the redox reaction (Dye* -> Dye(+) + e(-)) is stronger and more spon than the adsorption reaction (Dye(+) + TiO2 [+e(-)] -> Dye@TiO2) in the electron injection. In this way, the highest efficiency of NL6 and NL12 is a consequence of the more significant pro-aromatic characteristics and the more spontaneous redox process. Finally, these NL dyes are promising in the molecular engineering of D-A-pi-A metal-free types dyes.es_ES
Patrocinadordc.description.sponsorshipComisión Nacional de Investigación Científica y Tecnológica PAI77180024 Comisión Nacional de Investigación Científica y Tecnológica (CONICYT) CONICYT FONDECYT 1140503 1150629 1180158 3170117es_ES
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile*
Link to Licensedc.rights.uri*
Sourcedc.sourceInternational Journal of Quantum Chemistryes_ES
Keywordsdc.subjectD-A-π-A dyeses_ES
Keywordsdc.subjectMetal-free organic dyeses_ES
Keywordsdc.subjectPro-aromatic moleculeses_ES
Keywordsdc.subjectSolar celles_ES
Keywordsdc.subjectTiO2 surfacees_ES
Títulodc.titleInsights into the role of D-A-π-A type pro-aromatic organic dyes with thieno[3,4-b]pyrazine as A acceptor group into dye-sensitized solar-cells. A TD-DFT/periodic DFT studyes_ES
Document typedc.typeArtículo de revistaes_ES
dcterms.accessRightsdcterms.accessRightsAcceso Abierto
Indexationuchile.indexArtículo de publicación ISIes_ES

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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile