Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces

He Lin; Guido Fratesi; Sencer Selçuk; Gian Paolo Brivio; Annabella Selloni

doi:10.1021/acs.jpcc.5b11885

Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO₂: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces

He Lin, Guido Fratesi, Sencer Selçuk, Gian Paolo Brivio, Annabella Selloni

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The adsorption of catechol and isonicotinic acid on the TiO₂ anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO₂ valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO₂ valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO₂ states.

Original language	English (US)
Pages (from-to)	3899-3905
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	7
DOIs	https://doi.org/10.1021/acs.jpcc.5b11885
State	Published - Feb 25 2016

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Lin, H., Fratesi, G., Selçuk, S., Brivio, G. P., & Selloni, A. (2016). Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO₂: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces. Journal of Physical Chemistry C, 120(7), 3899-3905. https://doi.org/10.1021/acs.jpcc.5b11885

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title = "Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces",

abstract = "The adsorption of catechol and isonicotinic acid on the TiO2 anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO2 valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO2 valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO2 states.",

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Lin, H, Fratesi, G, Selçuk, S, Brivio, GP & Selloni, A 2016, 'Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO₂: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces', Journal of Physical Chemistry C, vol. 120, no. 7, pp. 3899-3905. https://doi.org/10.1021/acs.jpcc.5b11885

Effects of Thermal Fluctuations on the Structure, Level Alignment, and Absorption Spectrum of Dye-Sensitized TiO₂: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces. / Lin, He; Fratesi, Guido; Selçuk, Sencer et al.
In: Journal of Physical Chemistry C, Vol. 120, No. 7, 25.02.2016, p. 3899-3905.

Research output: Contribution to journal › Article › peer-review

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AU - Lin, He

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AB - The adsorption of catechol and isonicotinic acid on the TiO2 anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO2 valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO2 valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO2 states.

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