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Spin-dependent polaron recombination in conjugated polymers
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.
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, no 24, 244901- p.Article in journal (Refereed) Published
Abstract [en]

We simulate the interchain polaron recombination process in conjugated polymer systems using a nonadiabatic molecular dynamics method, which allows for the coupled evolution of the nuclear degrees of freedom and multiconfigurational electronic wavefunctions. Within the method, the appropriate spin symmetry of the electronic wavefunction is taken into account, thus allowing us to distinguish between singlet and triplet excited states. It is found that the incident polarons can form an exciton, form a bound interchain polaron pair, or pass each other, depending on the interchain interaction strength and the strength of an external electric field. Most importantly, we found that the formation of singlet excitons is considerably easier than triplet excitons. This shows that in real organic light emitting devices, the electroluminescence quantum efficiency can exceed the statistical limitation value of 25%, in agreement with experiments.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2012. Vol. 136, no 24, 244901- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-79693DOI: 10.1063/1.4729483ISI: 000305881100041OAI: oai:DiVA.org:liu-79693DiVA: diva2:544116
Available from: 2012-08-13 Created: 2012-08-13 Last updated: 2017-12-07

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