Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles

Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti; Annabella Selloni

Time-dependent DFT investigations of dye-sensitized TiO₂ nanoparticles

Filippo De Angelis, Simona Fantacci, Antonio Sgamellotti, Annabella Selloni

Research output: Contribution to journal › Conference article › peer-review

Abstract

A key process in the operation of dye-sensitized photovoltaic solar cells is the charge injection from the dye to the semi-conductor. For Ru(II)-polypyridyl dyes on TiO₂, the proposed mechanism involved photoexcitation to a dye excited state, followed by electron-transfer to the semiconductor. By contrast, a direct photoexcitation occurred for [Fe(CN)₆]₄/^-. Time dependent DFT calculations on [Ru(dcbpyH₂)₂(NCS)₂] and [Fe(CN)₆]₄/^- adsorbed on a TiO₂ anatase nanoparticle model were presented. A detailed description of the electronic structure of these prototype systems and of the character of the excited states involved in the molecule-semiconductor charge transfer process was also presented. A direct charge injection process from an occupied dye state to a nanoparticle excited state localized on a few Ti atoms, rather than to a delocalized conduction state, took place in [Fe(CN)₆]₄/^-, at variance with the [Ru (dcbpyH₂)₂(NCS)₂] where electron injection took place via an indirect mechanism. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

Original language	English (US)
Journal	ACS National Meeting Book of Abstracts
Volume	231
State	Published - 2006
Event	231th ACS National Meeting - Atlanta, GA, United States Duration: Mar 26 2006 → Mar 30 2006

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering

Cite this

@article{34787ff413574a72a92f1c5ca9923c5c,

title = "Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles",

abstract = "A key process in the operation of dye-sensitized photovoltaic solar cells is the charge injection from the dye to the semi-conductor. For Ru(II)-polypyridyl dyes on TiO2, the proposed mechanism involved photoexcitation to a dye excited state, followed by electron-transfer to the semiconductor. By contrast, a direct photoexcitation occurred for [Fe(CN)6]4/-. Time dependent DFT calculations on [Ru(dcbpyH2)2(NCS)2] and [Fe(CN)6]4/- adsorbed on a TiO2 anatase nanoparticle model were presented. A detailed description of the electronic structure of these prototype systems and of the character of the excited states involved in the molecule-semiconductor charge transfer process was also presented. A direct charge injection process from an occupied dye state to a nanoparticle excited state localized on a few Ti atoms, rather than to a delocalized conduction state, took place in [Fe(CN)6]4/-, at variance with the [Ru (dcbpyH2)2(NCS)2] where electron injection took place via an indirect mechanism. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).",

author = "{De Angelis}, Filippo and Simona Fantacci and Antonio Sgamellotti and Annabella Selloni",

year = "2006",

language = "English (US)",

volume = "231",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

publisher = "American Chemical Society",

note = "231th ACS National Meeting ; Conference date: 26-03-2006 Through 30-03-2006",

}

TY - JOUR

T1 - Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles

AU - De Angelis, Filippo

AU - Fantacci, Simona

AU - Sgamellotti, Antonio

AU - Selloni, Annabella

PY - 2006

Y1 - 2006

N2 - A key process in the operation of dye-sensitized photovoltaic solar cells is the charge injection from the dye to the semi-conductor. For Ru(II)-polypyridyl dyes on TiO2, the proposed mechanism involved photoexcitation to a dye excited state, followed by electron-transfer to the semiconductor. By contrast, a direct photoexcitation occurred for [Fe(CN)6]4/-. Time dependent DFT calculations on [Ru(dcbpyH2)2(NCS)2] and [Fe(CN)6]4/- adsorbed on a TiO2 anatase nanoparticle model were presented. A detailed description of the electronic structure of these prototype systems and of the character of the excited states involved in the molecule-semiconductor charge transfer process was also presented. A direct charge injection process from an occupied dye state to a nanoparticle excited state localized on a few Ti atoms, rather than to a delocalized conduction state, took place in [Fe(CN)6]4/-, at variance with the [Ru (dcbpyH2)2(NCS)2] where electron injection took place via an indirect mechanism. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

AB - A key process in the operation of dye-sensitized photovoltaic solar cells is the charge injection from the dye to the semi-conductor. For Ru(II)-polypyridyl dyes on TiO2, the proposed mechanism involved photoexcitation to a dye excited state, followed by electron-transfer to the semiconductor. By contrast, a direct photoexcitation occurred for [Fe(CN)6]4/-. Time dependent DFT calculations on [Ru(dcbpyH2)2(NCS)2] and [Fe(CN)6]4/- adsorbed on a TiO2 anatase nanoparticle model were presented. A detailed description of the electronic structure of these prototype systems and of the character of the excited states involved in the molecule-semiconductor charge transfer process was also presented. A direct charge injection process from an occupied dye state to a nanoparticle excited state localized on a few Ti atoms, rather than to a delocalized conduction state, took place in [Fe(CN)6]4/-, at variance with the [Ru (dcbpyH2)2(NCS)2] where electron injection took place via an indirect mechanism. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

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M3 - Conference article

AN - SCOPUS:33745279099

SN - 0065-7727

VL - 231

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

T2 - 231th ACS National Meeting

Y2 - 26 March 2006 through 30 March 2006

ER -

Time-dependent DFT investigations of dye-sensitized TiO₂ nanoparticles

Abstract

All Science Journal Classification (ASJC) codes

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