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Effect of dynamic disorder on charge transport along a pentacene chain
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-9720-5429
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 8, 085209- p.Article in journal (Refereed) Published
Abstract [en]

The lattice equation of motion and a numerical solution of the time-dependent Schrodinger equation provide us with amicroscopic picture of charge transport in highly ordered molecular crystals. We have chosen the pentacene single crystal as a model system, and we study charge transport as a function of phonon-mode time-dependent fluctuations in the intermolecular electron transfer integral. For comparison, we include similar fluctuations also in the intramolecular potentials. The variance in these energy quantities is closely related to the temperature of the system. The pentacene system is shown to be very sensitive to fluctuation in the intermolecular transfer integral, revealing a transition from adiabatic to nonadiabatic polaron transport for increasing temperatures. The extension of the polaron at temperatures above 200 K is limited by the electron localization length rather than the interplay between the electron transfer integral and the electron-phonon coupling strength.

Place, publisher, year, edition, pages
2011. Vol. 83, no 8, 085209- p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-31604DOI: 10.1103/PhysRevB.83.085209ISI: 000287797000009Scopus ID: 2-s2.0-79961006020OAI: oai:DiVA.org:kth-31604DiVA: diva2:406293
Funder
Swedish Research Council
Note
QC 20110325Available from: 2011-03-25 Created: 2011-03-21 Last updated: 2017-12-11Bibliographically approved

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