Dye-sensitized solar cells (DSSCs) are attracting considerable interest as a promising approach to the direct conversion of light into electrical energy at low cost and with high efficiency.  In DSSCs, TiO2 nanoparticles are sensitized with light-harvesting dyes, which are surrounded by a liquid-phase electrolyte. Extensive research on DSSCs has shown that the adsorption mode of the dye on the semiconductor affects both its coupling to TiO2 and the alignment of the molecular energy levels with the TiO2 band edges, and thus plays a crucial role in the device performance. This talk will report on recent theoretical/computational first principles density functional theory  studies aimed at understanding the adsorption geometry and electronic structure of anatase TiO2 sensitized with different molecular dyes.

First principles modeling of the adsorption geometry and electronic structure of molecular dyes on TiO<sub>2</sub> for dye-sensitized solar cell applications

243rd National Meeting (2012)

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First principles modeling of the adsorption geometry and electronic structure of molecular dyes on TiO2 for dye-sensitized solar cell applications

First principles modeling of the adsorption geometry and electronic structure of molecular dyes on TiO₂ for dye-sensitized solar cell applications