Theoretical Study of the Charge-Transfer State Separation within Marcus Theory: The C-60-Anthracene Case Study
2016 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 8, no 37, 24722-24736 p.Article in journal (Refereed) Published
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-C-60 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 C-60 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.
Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2016. Vol. 8, no 37, 24722-24736 p.
organic solar cell; charge transfer state; splitting separation; interface; Marcus theory; kinetic Monte Carlo
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-132221DOI: 10.1021/acsami.6b06645ISI: 000384033600054PubMedID: 27561228OAI: oai:DiVA.org:liu-132221DiVA: diva2:1039798
Funding Agencies|SERC (Swedish e-Science Research Center)2016-10-252016-10-212016-10-25