Charge-transfer state dynamics at C60-anthracene interfaces: a kinetic Monte Carlo approach
2015 (English)Manuscript (preprint) (Other academic)
The morphology of organic interfaces plays an important role in charge-transfer (CT) state splitting, and therefore has a significant impact on the efficiency of organic solar cells. In this article, we use our kinetic Monte Carlo (KMC) method on molecular dynamics-simulated anthracene-C60 interfaces to study the relation between interface morphology and CT state splitting. These KMC simulations were performed at a range of applied electric fields, and with the fields applied at a range of angles to the interface. The results show that depending on the relative orientation of the anthracene and C60 molecules, CT state splitting shows different behavior with respect to both applied field strength and applied field angle. Different orientations may be better suited for different applications. The inclusion of polarization in our model is shown to increase CT state splitting for both orientations studied.
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IdentifiersURN: urn:nbn:se:liu:diva-122990OAI: oai:DiVA.org:liu-122990DiVA: diva2:875489