Why holes and electrons separate so well in polymer/fullerene photovoltaic cells
McMahon, David Paul, Cheung, David L. and Troisi, Alessandro. (2011) Why holes and electrons separate so well in polymer/fullerene photovoltaic cells. Journal of Physical Chemistry Letters, Vol.2 (No.21). pp. 2737-2741. ISSN 1948-7185Full text not available from this repository.
Official URL: http://dx.doi.org/10.1021/jz201325g
The electronic and geometric structure of a prototypical polymer/fullerene interface used in photovoltaic cells (P3HT/PCBM) is investigated theoretically using a combination of classical and quantum simulation methods. It is shown that the electronic structure of P3HT in contact with PCBM is significantly altered compared to bulk P3HT. Due to the additional free volume of the interface, P3HT chains close to PCBM are more disordered, and consequently, they are characterized by an increased band gap. Excitons and holes are therefore repelled by the interface. This provides a possible explanation of the low recombination efficiency and supports the direct formation of "quasi-free" charge-separated species at the interface.
|Item Type:||Journal Article|
|Subjects:||Q Science > QD Chemistry|
|Divisions:||Faculty of Science > Chemistry|
|Journal or Publication Title:||Journal of Physical Chemistry Letters|
|Publisher:||American Chemical Society|
|Official Date:||3 November 2011|
|Page Range:||pp. 2737-2741|
|Access rights to Published version:||Restricted or Subscription Access|
|Funder:||European Research Council (ERC)|
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