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Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder
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.
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. 137, no 11Article in journal (Refereed) Published
Abstract [en]

In this work, a novel method to model off-diagonal disorder in organic materials has been developed. The off-diagonal disorder is taken directly from the geometry of the system, which includes both a distance and an orientational dependence on the constituent molecules, and does not rely on a parametric random distribution. To study this method, a system is generated by running molecular dynamics simulations on phenylene-vinylene oligomers packed into boxes. The impact of the model is then investigated by means of Monte Carlo simulations of the charge transport in these boxes and a comparison is made to the commonly used model of off-diagonal disorder, where only the distance dependence is properly accounted for. It is shown that this new model has a significant impact on the charge transport, while still being compliant with previously published and confirmed results.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2012. Vol. 137, no 11
Keyword [en]
Monte Carlo simulation, molecular dynamics, charge transport, organic materials, conjugated polymers, PPV, off-diagonal disorder
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:liu:diva-74319DOI: 10.1063/1.4748796ISI: 000309100600043OAI: oai:DiVA.org:liu-74319DiVA: diva2:482869
Note

funding agencies|Swedish Research Council (VR)||MATTER Network||SERC||

Available from: 2012-01-24 Created: 2012-01-24 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Monte Carlo Studies of Charge Transport Below the Mobility Edge
Open this publication in new window or tab >>Monte Carlo Studies of Charge Transport Below the Mobility Edge
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Alternative title[sv]
Monte Carlo-studier av Laddningstransport under Mobilitetsgränsen
Abstract [en]

Charge transport below the mobility edge, where the charge carriers are hopping between localized electronic states, is the dominant charge transport mechanism in a wide range of disordered materials. This type of incoherent charge transport is fundamentally different from the coherent charge transport in ordered crystalline materials. With the advent of organic electronics, where small organic molecules or polymers replace traditional inorganic semiconductors, the interest for this type of hopping charge transport has increased greatly. The work documented in this thesis has been dedicated to the understanding of this charge transport below the mobility edge.

While analytical solutions exist for the transport coefficients in several simplified models of hopping charge transport, no analytical solutions yet exist that can describe these coefficients in most real systems. Due to this, Monte Carlo simulations, sometimes described as ideal experiments performed by computers, have been extensively used in this work.

A particularly interesting organic system is deoxyribonucleic acid (DNA). Besides its overwhelming biological importance, DNA’s recognition and self-assembly properties have made it an interesting candidate as a molecular wire in the field of molecular electronics. In this work, it is shown that incoherent hopping and the Nobel prize-awarded Marcus theory can be used to describe the results of experimental studies on DNA. Furthermore, using this experimentally verified model, predictions of the bottlenecks in DNA conduction are made.

The second part of this work concerns charge transport in conjugated polymers, the flagship of organic materials with respect to processability. It is shown that polaronic effects, accounted for by Marcus theory but not by the more commonly used Miller-Abrahams theory, can be very important for the charge transport process. A significant step is also taken in the modeling of the off-diagonal disorder in organic systems. By taking the geometry of the system from large-scale molecular dynamics simulations and calculating the electronic transfer integrals using Mulliken theory, the off-diagonal disorder is for the first time modeled directly from theory without the need for an assumed parametric random distribution.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 70 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1425
Keyword
Monte Carlo simulation, charge transport, organic materials, conjugated polymers, DNA
National Category
Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-74322 (URN)978-91-7519-967-2 (ISBN)
Public defence
2012-03-09, Planck, Fysikuset, Campus Valla, Linköpings universitet, Linköping, 10:00 (English)
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Available from: 2012-01-27 Created: 2012-01-24 Last updated: 2012-02-16Bibliographically approved

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Jakobsson, MattiasLinares, MathieuStafström, Sven

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