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

doi:10.1016/j.comptc.2015.08.005

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

Facultad Ciencias Exactas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

17 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 original	Inglés
Páginas (desde-hasta)	117-125
Número de páginas	9
Publicación	Computational and Theoretical Chemistry
Volumen	1070
DOI	https://doi.org/10.1016/j.comptc.2015.08.005
Estado	Publicada - 15 oct. 2015

Áreas temáticas de ASJC Scopus

Bioquímica
Física de la materia condensada
Química física y teórica

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10.1016/j.comptc.2015.08.005

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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",

note = "Funding Information: Financial support of this work under Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629, Project RC120001 of the Iniciativa Cient{\'i}fica Milenio (ICM) del Ministerio de Econom{\'i}a, Fomento y Turismo del Gobierno de Chile. We are gratefully appreciated.",

year = "2015",

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doi = "10.1016/j.comptc.2015.08.005",

language = "English",

volume = "1070",

pages = "117--125",

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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

N1 - Funding Information: Financial support of this work under Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629, Project RC120001 of the Iniciativa Científica Milenio (ICM) del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile. We are gratefully appreciated.

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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