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Dye-sensitized solar cells (DSCs) represent a valuable,efficient, and low-cost alternative to conventional semiconductorphotovoltaic devices. A deeper understanding of the dye/semiconductorheterointerface and of the dye-sensitized semiconductor/electrolyte interactions are fundamental for further progress inDSC technology. Here we report an ab initio molecular dynamicssimulation of a dye-sensitized TiO2 heterointerface “immersed” in anexplicit water environment for an efficient organic dye, followed byTDDFT excited state calculations of the coupled dye/semiconductor/solvent system. This new computational protocol and the extended model system allows us to gain unprecedented insight intothe excited state changes occurring for the solvated dye-sensitized heterointerface at room temperature, and to provide an atomisticpicture of water-mediated dye desorption

Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption

Simulating Dye-Sensitized TiO₂ Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption