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. doi:10.1021/jz201325g ISSN 1948-7185.

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Abstract

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, Engineering and Medicine > Science > Chemistry
Journal or Publication Title:	Journal of Physical Chemistry Letters
Publisher:	American Chemical Society
ISSN:	1948-7185
Official Date:	3 November 2011
Dates:	Date Event 3 November 2011 Published
Volume:	Vol.2
Number:	No.21
Page Range:	pp. 2737-2741
DOI:	10.1021/jz201325g
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	European Research Council (ERC)

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