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Dynamics of exciton dissociation in donor-acceptor polymer heterojunctions
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.
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 16Article in journal (Refereed) Published
Abstract [en]

Exciton dissociation in a donor-accepter polymer heterojunction has been simulated using a nonadiabatic molecular dynamics approach, which allows for the coupled evolution of the nuclear degrees of freedom and the electronic degrees of freedom described by multiconfigurational electronic wavefunctions. The simulations reveal important details of the charge separation process: the exciton in the donor polymer first dissociates into a “hot” charge transfer state, which is best described as a polaron pair. The polaron pair can be separated into free polaron charge carriers if a sufficiently strong external electric field is applied. We have also studied the effects of inter-chain interaction, temperature, and the external electric field strength. Increasing inter-chain interactions makes it easier for the exciton to dissociate into a polaron pair state, but more difficult for the polaron pair to dissociate into free charge carriers. Higher temperature and higher electric field strength both favor exciton dissociation as well as the formation of free charge carriers.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2013. Vol. 138, no 16
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-94327DOI: 10.1063/1.4802764ISI: 000318550800069OAI: oai:DiVA.org:liu-94327DiVA: diva2:631978
Note

Funding Agencies|Swedish Research Council||Swedish Energy Agency||

Available from: 2013-06-24 Created: 2013-06-24 Last updated: 2017-12-06

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Sun, ZhenStafström, Sven

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Citation style
  • apa
  • harvard1
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