Electronic and Molecular Surface Structure of a Polyene-Diphenylaniline Dye Adsorbed from Solution onto Nanoporous TiO2

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• 作者：Erik M. J. Johansson ; Tomas Edvinsson ; Michael Odelius ; Daniel P. Hagberg ; Licheng Sun ; Anders Hagfeldt ; Hans Siegbahn ; Hå ; kan Rensmo
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：June 21, 2007
• 年：2007
• 卷：111
• 期：24
• 页码：8580 - 8586
• 全文大小：145K
• 年卷期：v.111,no.24(June 21, 2007)
• ISSN：1932-7455

文摘

The surface electronic and molecular structure of a new organic chromophore useful for dye-sensitizednanostructured solar cells has been investigated by means of electron spectroscopy. Initially the use of asimple molecular system containing the polyene-diphenylaniline chromophore in a solar cell device wasverified. The electronic and molecular surface structure of the functional dye-sensitized interface was theninvestigated in detail by a combination of core level spectroscopy, valence level spectroscopy, X-ray absorptionspectroscopy, and resonant photoemission spectroscopy. The results indicate a dominating orientation of themolecule at the surface, having the diphenylaniline moiety pointing out from the surface. Valence levelspectroscopy, X-ray absorption spectroscopy, and resonant photoemission spectroscopy were used toexperimentally delineate the frontier electronic structure of the molecule, and the experimental spectra wereanalyzed against theoretical spectra, based on density functional theory. Together the investigation givesinsight into energy matching of the molecular electronic states with respect to the TiO₂ substrate as well asthe localization of the frontier electronic states and the direction of the charge-transfer absorption processwith regards to the TiO₂ surface.