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Monte Carlo simulat...
Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder
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- Jakobsson, Mattias, 1981- (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Linares, Mathieu (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Stafström, Sven (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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(creator_code:org_t)
- American Institute of Physics (AIP), 2012
- 2012
- Engelska.
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 137:11
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Monte Carlo simulation
- molecular dynamics
- charge transport
- organic materials
- conjugated polymers
- PPV
- off-diagonal disorder
Publikations- och innehållstyp
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- art (ämneskategori)
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