Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study

Fernando Mendizabal, Alfredo Lopéz, Ramiro Arratia-Pérez, Natalia Inostroza, Cristian Linares-Flores

Resultado de la investigación: Article

10 Citas (Scopus)

Resumen

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. [Figure not available: see fulltext.]

Idioma originalEnglish
Número de artículo226
PublicaciónJournal of Molecular Modeling
Volumen21
N.º9
DOI
EstadoPublished - 14 sep 2015

Huella dactilar

Density functional theory
Electron injection
solar cells
dyes
density functional theory
Coloring Agents
injection
Dyes
solar electrons
interactions
Band structure
Titanium dioxide
Free energy
Photons
electronic spectra
anatase
energy bands
electrons
Electrons
free energy

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

Citar esto

Mendizabal, Fernando ; Lopéz, Alfredo ; Arratia-Pérez, Ramiro ; Inostroza, Natalia ; Linares-Flores, Cristian. / Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs) : a density functional theory study. En: Journal of Molecular Modeling. 2015 ; Vol. 21, N.º 9.
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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. [Figure not available: see fulltext.]",
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Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs) : a density functional theory study. / Mendizabal, Fernando; Lopéz, Alfredo; Arratia-Pérez, Ramiro; Inostroza, Natalia; Linares-Flores, Cristian.

En: Journal of Molecular Modeling, Vol. 21, N.º 9, 226, 14.09.2015.

Resultado de la investigación: Article

TY - JOUR

T1 - Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs)

T2 - a density functional theory study

AU - Mendizabal, Fernando

AU - Lopéz, Alfredo

AU - Arratia-Pérez, Ramiro

AU - Inostroza, Natalia

AU - Linares-Flores, Cristian

PY - 2015/9/14

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N2 - 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. [Figure not available: see fulltext.]

AB - 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. [Figure not available: see fulltext.]

KW - Absorption spectra

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KW - YD2–TiO<inf>2</inf> model

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