Ambrosio, Francesco, Martsinovich, Natalia and Troisi, Alessandro (2012) What is the best anchoring group for a dye in a dye-sensitized solar cell? The Journal of Physical Chemistry Letters, Vol.3 (No.11). pp. 1531-1535. doi:10.1021/jz300520p ISSN 1948-7185.
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Abstract
We developed a computational procedure to screen many different anchoring groups used or usable to connect a dye to the semiconducting surface in a dye-sensitized solar cell. The procedure leads to a clear identification of the anchoring groups that bind strongly to the surface and facilitate the electron injection at the same time, providing clear-cut indications for the design of new dyes. The complicated interplay of factors that determine the final results (preferred adsorption mode, the anchor’s effect on the dye’s electronic structure, and dye–semiconductor coupling) is illustrated through a few examples showing how chemical intuition can often be misleading in this problem.
| Item Type: | Journal Article |
|---|---|
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science |
| Journal or Publication Title: | The Journal of Physical Chemistry Letters |
| Publisher: | American Chemical Society |
| ISSN: | 1948-7185 |
| Official Date: | 2012 |
| Dates: | Date Event 2012 Published |
| Volume: | Vol.3 |
| Number: | No.11 |
| Page Range: | pp. 1531-1535 |
| DOI: | 10.1021/jz300520p |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| URI: | https://wrap.warwick.ac.uk/48476/ |
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