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Charge transport in semiconductors with multiscale conformational dynamics
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Troisi, Alessandro, Cheung, David L. and Andrienko, Denis (2009) Charge transport in semiconductors with multiscale conformational dynamics. Physical Review Letters, Vol.102 (No.11). article no.116602 . doi:10.1103/PhysRevLett.102.116602 ISSN 0031-9007.
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Official URL: http://dx.doi.org/10.1103/PhysRevLett.102.116602
Abstract
In partially ordered organic semiconductors, the characteristic times of nuclear motion are comparable to those of charge carrier dynamics. It is impossible to describe charge transport using either static disorder models or temperature averaged electronic Hamiltonians. We build a model Hamiltonian which allows the study of charge transport whenever carrier and nuclear dynamics are not easily separable. Performing nanoseconds long molecular dynamics of a columnar mesophase of a discotic liquid crystal and evaluating electronic couplings, we identify realistic parameters of the Hamiltonian. All modes which are coupled to the electron dynamics can be described in the model Hamiltonian by a limited number of Langevin oscillators. This method can be applied to systems with both slow (nanoseconds) and fast (hundreds of femtoseconds) nuclear motions, i.e., with both dynamic and static disorder.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Charge transfer, Organic semiconductors, Hamiltonian operator, Molecular dynamics -- Simulation methods | ||||
| Journal or Publication Title: | Physical Review Letters | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 0031-9007 | ||||
| Official Date: | 20 March 2009 | ||||
| Dates: |
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| Volume: | Vol.102 | ||||
| Number: | No.11 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | article no.116602 | ||||
| DOI: | 10.1103/PhysRevLett.102.116602 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Deutsche Forschungsgemeinschaft (DFG), Engineering and Physical Sciences Research Council (EPSRC) | ||||
| Grant number: | AN 680/1-1 (DFG) |
Data sourced from Thomson Reuters' Web of Knowledge
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