Yang Jiao, Fan Zhang, Michael Grätzel and Sheng Meng Structure–Property Relations in All-Organic Dye-Sensitized Solar Cells Advanced Functional Materials 23
An important structural feature at the interface, Ti–N anchoring, is inferred from energetics, vibrational, and electronic data for a broad group of all-organic dyes on TiO2. This feature contributes to the observed efficiency improvement in all-organic cyanoacrylate dye-sensitized solar cells. The main results are based on first-principles molecular dynamics and real-time time-dependent density functional theory simulations, accompanied with experimental confirmation.
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