Abstract
The influence of structural ordering in a blend of rrP3HT polymer and C 60 molecules has been investigated with first principles DFT calculations. An increasing packing density of rrP3HT chains and C 60 component favors an increasing open-circuit voltage ( V oc ) , leaving the absorption properties of rrP3HT nearly intact. In contrast, an increasing size of π-crystal domains of rrP3HT within the blend tends to strongly enhance the magnitude of π-electron delocalization, leading to a decrease of both the rrP3HT band gap and V oc .
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