Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study
Author
dc.contributor.author
Mendizábal Emaldía, Fernando
Author
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Lopéz, Alfredo
Author
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Arratia Pérez, Ramiro
Author
dc.contributor.author
Zapata Torres, Gerald
Admission date
dc.date.accessioned
2015-12-13T03:42:45Z
Available date
dc.date.available
2015-12-13T03:42:45Z
Publication date
dc.date.issued
2015
Cita de ítem
dc.identifier.citation
Computational and Theoretical Chemistry 1070 (2015) 117–125
en_US
Identifier
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DOI: 10.1016/j.comptc.2015.08.005
Identifier
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https://repositorio.uchile.cl/handle/2250/135660
General note
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Artículo de publicación ISI
en_US
Abstract
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The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.
en_US
Patrocinador
dc.description.sponsorship
niciativa Cientifica Milenio (ICM) del Ministerio de Economia, Fomento y Turismo del Gobierno de Chile
RC120001
Fondecyt
1140503
1150629
Conicyt-Aka-ERNC-001