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: Article

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

Huella dactilar

Electron injection
Density functional theory
Coloring Agents
Cell Count
solar cells
dyes
density functional theory
Band structure
Electrons
injection
Free energy
Injections
interactions
anatase
energy bands
electrons
free energy
Dye-sensitized solar cells
titanium dioxide

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

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title = "Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study",
abstract = "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.",
keywords = "Absorption spectrum, Coordination energies, LD14-TiO model, TDDFT",
author = "Fernando Mendizabal and Alfredo Lop{\'e}z and Ramiro Arratia-P{\'e}rez and Gerald Zapata-Torres",
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Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC) : A density functional theory study. / Mendizabal, Fernando; Lopéz, Alfredo; Arratia-Pérez, Ramiro; Zapata-Torres, Gerald.

En: Computational and Theoretical Chemistry, Vol. 1070, 15.10.2015, p. 117-125.

Resultado de la investigación: Article

TY - JOUR

T1 - Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC)

T2 - A density functional theory study

AU - Mendizabal, Fernando

AU - Lopéz, Alfredo

AU - Arratia-Pérez, Ramiro

AU - Zapata-Torres, Gerald

PY - 2015/10/15

Y1 - 2015/10/15

N2 - 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.

AB - 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.

KW - Absorption spectrum

KW - Coordination energies

KW - LD14-TiO model

KW - TDDFT

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U2 - 10.1016/j.comptc.2015.08.005

DO - 10.1016/j.comptc.2015.08.005

M3 - Article

AN - SCOPUS:84941281304

VL - 1070

SP - 117

EP - 125

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -