Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells

M. Belén Oviedo, Ximena Zarate, Christian F A Negre, Eduardo Schott, Ramiro Arratia-Pérez, Cristián G. Sánchez

Resultado de la investigación: Article

42 Citas (Scopus)

Resumen

On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences between direct and indirect photoinjection mechanisms in a fully atomistic picture. A model anatase TiO 2 nanoparticle (NP) functionalized with different dyes has been chosen as the object of study. We show that a linear dependence of the rate of electron injection with respect to the square of the applied field intensity can be viewed as a signature of a direct electron injection mechanism. In addition, we show that the nature of the photoabsorption process can be understood in terms of orbital population dynamics occurring during photoabsorption. Dyes involved in both direct (type-I) and indirect (type-II) mechanisms were studied to test the predictive power of this method.

Idioma originalEnglish
Páginas (desde-hasta)2548-2555
Número de páginas8
PublicaciónJournal of Physical Chemistry Letters
Volumen3
N.º18
DOI
EstadoPublished - 20 sep 2012

Huella dactilar

Electron injection
Solar cells
Coloring Agents
Dyes
solar cells
dyes
photoabsorption
Population dynamics
Titanium dioxide
injection
simulation
Nanoparticles
anatase
electrons
signatures
orbitals
nanoparticles
titanium dioxide

ASJC Scopus subject areas

  • Materials Science(all)

Citar esto

Oviedo, M. Belén ; Zarate, Ximena ; Negre, Christian F A ; Schott, Eduardo ; Arratia-Pérez, Ramiro ; Sánchez, Cristián G. / Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells. En: Journal of Physical Chemistry Letters. 2012 ; Vol. 3, N.º 18. pp. 2548-2555.
@article{908a8dec2f08423d867c12abf313aec6,
title = "Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells",
abstract = "On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences between direct and indirect photoinjection mechanisms in a fully atomistic picture. A model anatase TiO 2 nanoparticle (NP) functionalized with different dyes has been chosen as the object of study. We show that a linear dependence of the rate of electron injection with respect to the square of the applied field intensity can be viewed as a signature of a direct electron injection mechanism. In addition, we show that the nature of the photoabsorption process can be understood in terms of orbital population dynamics occurring during photoabsorption. Dyes involved in both direct (type-I) and indirect (type-II) mechanisms were studied to test the predictive power of this method.",
keywords = "Physical Processes in Nanomaterials and Nanostructures",
author = "Oviedo, {M. Bel{\'e}n} and Ximena Zarate and Negre, {Christian F A} and Eduardo Schott and Ramiro Arratia-P{\'e}rez and S{\'a}nchez, {Cristi{\'a}n G.}",
year = "2012",
month = "9",
day = "20",
doi = "10.1021/jz300880d",
language = "English",
volume = "3",
pages = "2548--2555",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "18",

}

Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells. / Oviedo, M. Belén; Zarate, Ximena; Negre, Christian F A; Schott, Eduardo; Arratia-Pérez, Ramiro; Sánchez, Cristián G.

En: Journal of Physical Chemistry Letters, Vol. 3, N.º 18, 20.09.2012, p. 2548-2555.

Resultado de la investigación: Article

TY - JOUR

T1 - Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells

AU - Oviedo, M. Belén

AU - Zarate, Ximena

AU - Negre, Christian F A

AU - Schott, Eduardo

AU - Arratia-Pérez, Ramiro

AU - Sánchez, Cristián G.

PY - 2012/9/20

Y1 - 2012/9/20

N2 - On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences between direct and indirect photoinjection mechanisms in a fully atomistic picture. A model anatase TiO 2 nanoparticle (NP) functionalized with different dyes has been chosen as the object of study. We show that a linear dependence of the rate of electron injection with respect to the square of the applied field intensity can be viewed as a signature of a direct electron injection mechanism. In addition, we show that the nature of the photoabsorption process can be understood in terms of orbital population dynamics occurring during photoabsorption. Dyes involved in both direct (type-I) and indirect (type-II) mechanisms were studied to test the predictive power of this method.

AB - On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences between direct and indirect photoinjection mechanisms in a fully atomistic picture. A model anatase TiO 2 nanoparticle (NP) functionalized with different dyes has been chosen as the object of study. We show that a linear dependence of the rate of electron injection with respect to the square of the applied field intensity can be viewed as a signature of a direct electron injection mechanism. In addition, we show that the nature of the photoabsorption process can be understood in terms of orbital population dynamics occurring during photoabsorption. Dyes involved in both direct (type-I) and indirect (type-II) mechanisms were studied to test the predictive power of this method.

KW - Physical Processes in Nanomaterials and Nanostructures

UR - http://www.scopus.com/inward/record.url?scp=84866634789&partnerID=8YFLogxK

U2 - 10.1021/jz300880d

DO - 10.1021/jz300880d

M3 - Article

AN - SCOPUS:84866634789

VL - 3

SP - 2548

EP - 2555

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 18

ER -