Jump to main content
Jump to site search

Issue 30, 2014
Previous Article Next Article

Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

Author affiliations

Abstract

In the search for sustainable energy sources, dye sensitized solar cells (DSSCs) represent an attractive solution due to their low cost, relatively high efficiencies, and flexible design. Porphyrin-based dyes are characterized by strong absorption in the visible part of the spectrum and easy customization allowing their electronic properties to be controlled by structural variations. Here we present a computational screening study of more than 5000 porphyrin-based dyes obtained by modifying the porphyrin backbone (metal center and axial ligands), substituting hydrogen by fluorine, and adding different side and anchoring groups. Based on the calculated frontier orbital energies and optical gaps we quantify the energy level alignment with the TiO2 conduction band and different redox mediators. An analysis of the energy level–structure relationship reveals a significant structural diversity among the dyes with the highest level alignment quality, demonstrating the large degree of flexibility in porphyrin dye design. As a specific example of dye optimization, we show that the level alignment of the high efficiency record dye YD2-o-C8 [Yella et al., Science, 2011, 334, 629–634] can be significantly improved by modest structural variations. All the presented data have been stored in a publicly available database.

Graphical abstract: Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

Back to tab navigation

Supplementary files

Publication details

The article was received on 25 Mar 2014, accepted on 13 Jun 2014 and first published on 16 Jun 2014


Article type: Paper
DOI: 10.1039/C4CP01289E
Author version
available:
Download author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 16246-16254
  • Open access: Creative Commons BY license
  •   Request permissions

    Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

    K. B. Ørnsø, C. S. Pedersen, J. M. Garcia-Lastra and K. S. Thygesen, Phys. Chem. Chem. Phys., 2014, 16, 16246
    DOI: 10.1039/C4CP01289E

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements