Structure–Property Relations in All‐Organic Dye‐Sensitized Solar Cells |
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Authors: | Yang Jiao Fan Zhang Michael Grätzel Sheng Meng |
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Affiliation: | 1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, P. R. China;2. Laboratory of Photonics and Interfaces, Swiss Federal Institute of Technology (EPFL), CH‐1015 Lausanne, Switzerland |
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Abstract: | A structure–property relationship in all‐organic dye solar cells is revealed by first‐principles molecular dynamics and real‐time time‐dependent density functional theory simulations, accompanied with experimental confirmation. An important structural feature at the interface, Ti–N anchoring, for a broad group of all‐organic dyes on TiO2 is inferred from energetics, vibrational recognition, and electronic data. This fact is contrary to the usual assumption; however, it optimizes electronic level alignment and photoelectron injection dynamics, greatly contributing to the observed efficiency improvement in all‐organic cyanoacrylate dye sensitized solar cells. |
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Keywords: | structure– property relationships interface atomic structures electronic interactions solar cells |
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