[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is the most  prominent electron acceptor material currently used in bulk  heterojunction (BHJ) organic photovoltaics (OPV) along with different  donors such as P3HT and MDMO-PPV. Recently, bis- and tris- PCBM have  been investigated in an attempt to optimize the acceptor. Optimally  placed LUMO levels of these multi-adducts give rise to a higher  open-circuit voltage (Voc). However, the energetic disorder introduced  by different isomers of bis- and tris-PCBM decreases the charge carrier  mobility. Thus, a comprehensive understanding of the nanoscale  morphology of the photoactive layer is crucial to improve OPV device  efficiency and life-time. Experimental methods such as small-angle  neutron scattering and TEM have only resolved aggregates of these  fullerene derivatives. It is possible to distinguish different patterns  of clustering by calculating the interactions between separate isomers  of the multi-adducts. In order to investigate the molecular level  interactions, we have performed molecular dynamics simulations on these  fullerene derivatives in different environments.

Interaction between fullerene derivatives in different media

243rd National Meeting (2012)

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