Eric R. Bittner, Adam Moulé
We develop a model for charge trapping on conjugated polymer chains using a continuous representation of the polymer. By constraining the motion to along the chain, we find that kinks along the chain serve as points of attraction and can induce localization and spontaneous buckling of the chain. We implement this in a coarse-grained model of a $C_{60}$ donor and thiophene acceptor based photovoltaic system. We find that geometric fluctuations of the polymer give rise to deep potential energy traps at kinks which are often stronger than the Coulomb interaction between the donor and acceptor.
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http://arxiv.org/abs/1206.2868
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