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Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

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Authors:
  • Ørnsø, Kristian Baruël ;
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    Orcid logo0000-0003-4054-4101
    Department of Physics, Technical University of Denmark
  • García Lastra, Juan Maria ;
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    Orcid logo0000-0001-5311-3656
    Department of Physics, Technical University of Denmark
  • Thygesen, Kristian Sommer
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    Orcid logo0000-0001-5197-214X
    Department of Physics, Technical University of Denmark
DOI:
10.1039/c3cp54050b
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.
Type:
Journal article
Language:
English
Published in:
Physical Chemistry Chemical Physics, 2013, Vol 15, Issue 44, p. 19478-19486
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2013
Scientific Level:
Scientific
ID:
253284401

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