Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study

Fernando Mendizabal, Alfredo Lopéz, Ramiro Arratia-Pérez, Gerald Zapata-Torres

Resultado de la investigación: Contribución a una revistaArtículo

13 Citas (Scopus)

Resumen

The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dye-sensitized 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.

Idioma originalInglés
Páginas (desde-hasta)117-125
Número de páginas9
PublicaciónComputational and Theoretical Chemistry
Volumen1070
DOI
EstadoPublicada - 15 oct 2015

Áreas temáticas de ASJC Scopus

  • Bioquímica
  • Física de la materia condensada
  • Química física y teórica

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