In this presentation, we seek to provide a rationalization of the impact that inter-molecular arrangements and interactions at the polymer/fullerene interfaces have on the performance of bulk-heterojunction solar cells. We discuss the results of combined electronic-structure calculations and molecular-dynamics simulations both for representative systems reported in the literature and new systems synthesized in our Center. In particular, we examine:<br/>the propensity of the fullerene molecules to dock preferentially on top of the electron-poor moiety or electron-rich moiety of the polymer, as a function of the nature and location of the polymer side chains; and<br/><br/>the impact that the packing arrangements have on the energetic distribution of the charge-transfer interfacial electronic states and their localization/delocalization characteristics.<br/>This work is supported by King Abdullah University of Science and Technology, in the framework of its Solar & Photovoltaics Engineering Research Center (SPERC) and its Collaborative Research Grant Program (Award CRG3-62140391), and by ONR-Global (Award N62909-15-1-2003).

On the nature of polymer/fullerene intermolecular interactions and their impact on the performance of organic solar cells

251st National Meeting (2016)

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