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Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study
Autor | dc.contributor.author | Mendizábal Emaldía, Fernando | |
Autor | dc.contributor.author | Lopéz, Alfredo | |
Autor | dc.contributor.author | Arratia Pérez, Ramiro | |
Autor | dc.contributor.author | Zapata Torres, Gerald | |
Fecha ingreso | dc.date.accessioned | 2015-12-13T03:42:45Z | |
Fecha disponible | dc.date.available | 2015-12-13T03:42:45Z | |
Fecha de publicación | dc.date.issued | 2015 | |
Cita de ítem | dc.identifier.citation | Computational and Theoretical Chemistry 1070 (2015) 117–125 | en_US |
Identificador | dc.identifier.other | DOI: 10.1016/j.comptc.2015.08.005 | |
Identificador | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/135660 | |
Nota general | dc.description | Artículo de publicación ISI | en_US |
Resumen | dc.description.abstract | 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 | en_US |
Idioma | dc.language.iso | en | en_US |
Publicador | dc.publisher | Elsevier | en_US |
Tipo de licencia | dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | * |
Link a Licencia | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | * |
Palabras claves | dc.subject | LD14-TiO2 model | en_US |
Palabras claves | dc.subject | Coordination energies | en_US |
Palabras claves | dc.subject | Absorption spectrum | en_US |
Palabras claves | dc.subject | TDDFT | en_US |
Título | dc.title | Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study | en_US |
Tipo de documento | dc.type | Artículo de revista |
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