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Issue 45, 2009
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Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

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Abstract

Pyrene chromophores carrying different rigid rod spacer groups (ethynylene, ethynylene-phenylene-ethynylene, and ethynylene-bicyclo[2.2.2]octylene-ethynylene) and bound to TiO2 nanostructured materials via an isophthalic acid (Ipa) anchor group have been investigated using quantum chemical calculations in order to elucidate structural and electronic properties of dye-sensitized semiconductor structures capable of long-range photoinduced interfacial electron transfer. The calculations are used to study firstly the effect of the anchor and spacer groups on the electronic properties of the pyrene-dyes, secondly the binding of isophthalic acid to nanostructured TiO2, and thirdly the interfacial electronic interactions for dye-sensitized nanostructured TiO2 relevant to dye-sensitized solar cell applications. Together, these calculations provide theoretical insights into the effect of incorporating rigid rod anchor-cum-spacer group motifs in sensitizers for e.g. solar cell applications. In particular, the calculations help to rationalize the strong influence of the rods on the photophysical properties of the sensitizers in terms of electronic interactions between the individual chromophore, spacer, and anchor segments, as well as to provide information about interfacial electronic interactions of interest for the capabilities of the rods to act as efficient mediators of photoinduced interfacial charge separation.

Graphical abstract: Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

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Publication details

The article was received on 02 Jun 2009, accepted on 12 Oct 2009 and first published on 22 Oct 2009


Article type: Paper
DOI: 10.1039/B910880G
Citation: Dalton Trans., 2009, 10021-10031
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    Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

    S. K. Pal, V. Sundström, E. Galoppini and P. Persson, Dalton Trans., 2009, 10021
    DOI: 10.1039/B910880G

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