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Medientyp: E-Artikel Titel: Computing redox potentials for dyes used in p‐type dye‐sensitized solar cells Beteiligte: Anne, Frédéric B.; Galland, Nicolas; Jacquemin, Denis Erschienen: Wiley, 2012 Erschienen in: International Journal of Quantum Chemistry Sprache: Englisch DOI: 10.1002/qua.24215 ISSN: 0020-7608; 1097-461X Schlagwörter: Physical and Theoretical Chemistry ; Condensed Matter Physics ; Atomic and Molecular Physics, and Optics Entstehung: Anmerkungen: Beschreibung: <jats:title>Abstract</jats:title><jats:p>Using density functional theory, we evaluate the redox potentials of inorganic dyes (hole injectors) used in the <jats:italic>p</jats:italic>‐type dye sensitized solar cells. First, the theoretical level has been benchmarked for a prototypical case, by carefully considering all aspects of the model (basis set, pseudopotential, functional, solvent model, and thermodynamic cycle). This allowed to pinpoint a simple yet efficient approach providing theoretically converged values. In a second step, our results are compared to available experimental data for a series of recently synthesized ruthenium dyes differing by their anchoring group. As most theoretical investigations up to now have been focussed on <jats:italic>n</jats:italic>‐type dyes and therefore on oxidation potentials, the proposed approach is a step toward a more rational design of both <jats:italic>p</jats:italic>‐type and tandem dye‐sensitized solar cell devices. © 2012 Wiley Periodicals, Inc.</jats:p>