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Issue 44, 2013
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Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

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Abstract

An efficient dye sensitized solar cell (DSSC) is one possible solution to meet the world's rapidly increasing energy demands and associated climate challenges. This requires inexpensive and stable dyes with well-positioned frontier energy levels for maximal solar absorption, efficient charge separation, and high output voltage. Here we demonstrate an extensive computational screening of zinc porphyrins functionalized with electron donating side groups and electron accepting anchoring groups. The trends in frontier energy levels versus side groups are analyzed and a no-loss DSSC level alignment quality is estimated. Out of the initial 1029 molecules, we find around 50 candidates with level alignment qualities within 5% of the optimal limit. We show that the level alignment of five zinc porphyrin dyes which were recently used in DSSCs with high efficiencies can be further improved by simple side group substitutions. All frontier energy levels, gaps and level alignment quality values are stored in a database publicly available.

Graphical abstract: Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

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Publication details

The article was received on 19 Jun 2013, accepted on 30 Sep 2013 and first published on 03 Oct 2013


Article type: Paper
DOI: 10.1039/C3CP54050B
Citation: Phys. Chem. Chem. Phys., 2013,15, 19478-19486
  • Open access: Creative Commons BY license
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    Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

    K. B. Ørnsø, J. M. Garcia-Lastra and K. S. Thygesen, Phys. Chem. Chem. Phys., 2013, 15, 19478
    DOI: 10.1039/C3CP54050B

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