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

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• 作者：He Lin ; Guido Fratesi ; Sencer Selçuk ; Gian Paolo Brivio ; Annabella Selloni
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：February 25, 2016
• 年：2016
• 卷：120
• 期：7
• 页码：3899-3905
• 全文大小：516K
• ISSN：1932-7455

文摘

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.