Theoretical Study of the Charge-Transfer State Separation within Marcus Theory: The C₆₀-Anthracene Case Study

Riccardo Volpi; Racine Nassau; Morten Steen Nørby; Mathieu Linares

doi:10.1021/acsami.6b06645

journal article·2016-09-21

Theoretical Study of the Charge-Transfer State Separation within Marcus Theory: The C₆₀-Anthracene Case Study

Riccardo Volpi, Racine Nassau, Morten Steen Nørby, Mathieu Linares

ACS Applied Materials & Interfaces· Volume 8· Issue 37

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Abstract

We study, within Marcus theory, the possibility of the charge-transfer (CT) state splitting at organic interfaces and a subsequent transport of the free charge carriers to the electrodes. As a case study we analyze model anthracene-C60 interfaces. Kinetic Monte Carlo (KMC) simulations on the cold CT state were performed at a range of applied electric fields, and with the fields applied at a range of angles to the interface to simulate the action of the electric field in a bulk heterojunction (BHJ) interface. The results show that the inclusion of polarization in our model increases CT state dissociation and charge collection. The effect of the electric field on CT state splitting and free charge carrier conduction is analyzed in detail with and without polarization. Also, depending on the relative orientation of the anthracene and C60 molecules at the interface, CT state splitting shows different behavior with respect to both applied field strength and applied field angle. The importance of the hot CT in helping the charge carrier dissociation is also analyzed in our scheme.

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Research context

OpenAlex topics: Organic Electronics and Photovoltaics · Electrochemical Analysis and Applications · Photochemistry and Electron Transfer Studies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden

Swedish e-Science Research Centre (SeRC), Linköping University, SE-581 83 Linköping, Sweden

Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark

Funding

Vetenskapsrådet

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