Why holes and electrons separate so well in polymer/fullerene photovoltaic cells

McMahon, David P. and Cheung, David and Troisi, Alessandro (2011) Why holes and electrons separate so well in polymer/fullerene photovoltaic cells. Journal of Physical Chemistry Letters, 2 (21). 2737–2741. (https://doi.org/10.1021/jz201325g)

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.

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• Item metadata

  Item type:	Article
  ID code:	43478
  Dates:	Date Event 12 October 2011 Published
  Subjects:	Science > Chemistry
  Department:	Faculty of Science > Pure and Applied Chemistry
  Depositing user:	Pure Administrator
  Date deposited:	13 Apr 2013 12:56
  Last modified:	24 Nov 2024 11:33
  URI:	https://strathprints.strath.ac.uk/id/eprint/43478