Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study
Author
dc.contributor.author
Mendizábal Emaldía, Fernando
Author
dc.contributor.author
Lopéz, Alfredo
Author
dc.contributor.author
Arratia Pérez, Ramiro
Author
dc.contributor.author
Inostroza, Natalia
Author
dc.contributor.author
Linares Flores, Cristian
Admission date
dc.date.accessioned
2015-12-10T13:09:38Z
Available date
dc.date.available
2015-12-10T13:09:38Z
Publication date
dc.date.issued
2015
Cita de ítem
dc.identifier.citation
J Mol Model (2015) 21: 226
en_US
Identifier
dc.identifier.other
DOI: 10.1007/s00894-015-2771-5
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/135581
General note
dc.description
Artículo de publicación ISI
en_US
Abstract
dc.description.abstract
The interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional theory (DFT) calculations at the B3LYP, PBE, and TPSS levels of theory, including dispersion effects. We studied and quantified the interaction of the metallomacrocycle with the TiO2 cluster and the electronic spectrum of the complex. TDDFT calculations using the B3LYP functional were found to be the most suitable for describing the observed absorption energy bands of YD2 and YD2-TiO2. Our calculations show that the diarylamino groups act as electron donors in the photon-induced injection that occurs in DSSCs. The free-energy changes that take place during electron injection support the good performance of YD2 on TiO2 clusters.