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)
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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 type: Article ID code: 43478 Dates: DateEvent12 October 2011PublishedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry Depositing user: Pure Administrator Date deposited: 13 Apr 2013 12:56 Last modified: 11 Nov 2024 10:23 URI: https://strathprints.strath.ac.uk/id/eprint/43478