Peer-Reviewed Journal Details
Mandatory Fields
McMahon, David P.;Cheung, David L.; Troisi, Alessandro
2011
October
Journal Of Physical Chemistry Letters
Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells
Published
()
Optional Fields
2
21
2737
2741
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.
10.1021/jz201325g
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