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Dynamics of charge separation at an organic donor-acceptor interface
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 11, 115420- p.Article in journal (Refereed) Published
Abstract [en]

The key process in organic photovoltaic cells is the charge separation at organic donor-acceptor interfaces. However, exactly how the charges separate into free charge carriers still remains a puzzle. We present here simulations of the electron dynamics of this process using a nonadiabatic Ehrenfest method. From these simulations, we give a direct illustration of the charge separation process. The results show that the delocalization of the electronic states involved plays a critical role in order to overcome the Coulomb attraction of the charge transfer (CT) exciton. Charge separation only occurs for sufficiently strong intermolecular interactions. Alternatively, the CT exciton relaxes into a bound polaron pair. The results also show that the "excess energy" of the hot CT exciton facilitates the charge separation process to a certain degree.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 90, no 11, 115420- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-111451DOI: 10.1103/PhysRevB.90.115420ISI: 000342136000008OAI: oai:DiVA.org:liu-111451DiVA: diva2:757268
Note

Funding Agencies|Vetenskapsradet; Energimyndigheten

Available from: 2014-10-21 Created: 2014-10-17 Last updated: 2017-12-05

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Sun, ZhenStafström, Sven

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CiteExportLink to record
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  • apa
  • harvard1
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