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Nonadiabatic simulations of polaron dynamics
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 23Article in journal (Refereed) Published
Abstract [en]

Polaron drift in an external electric field and the dynamics following insertion of an electron have been simulated in a one-dimensional conjugated polymer chain. The simulations were performed by solving the time-dependent Schrödinger equation and the lattice equation of motion simultaneously and nonadiabatically. We observed a step-like transition from sonic to supersonic polaron velocities around a field strength of 0.14 mV/Å. This behavior is observed to be directly related to decoupling of the acoustic and optical characters of the lattice vibrations associated with the polaron. Thermalization of hot (excited) electrons was shown to occur at a subpicosecond time scale. This process is highly nonadiabatic and strongly coupled to the lattice vibrations.

Place, publisher, year, edition, pages
2004. Vol. 69, no 23
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-45732DOI: 10.1103/PhysRevB.69.235205OAI: oai:DiVA.org:liu-45732DiVA: diva2:266628
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Stafström, Sven

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