Charge transport in conjugated materials: From theoretical models to experimental systems

Yoann Olivier, Luca Muccioli, Claudio Zannoni, Jérôme Cornil

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Abstract

Charge carrier mobility is the key quantity to characterize the charge transport properties in devices. Based on earlier work of Bässler and co-workers, we set up a Monte-Carlo approach that allows us to calculate mobility using transfer rates derived from Marcus theory. The parameters entering into the rate expression are evaluated by means of different quantum-chemical techniques. Our approach is applied here to a model one-dimensional system made of pentacene molecules as well as to real systems such as crystalline structures and columnar liquid crystal phases.

Original languageEnglish
Title of host publicationSelected Papers from ICNAAM 2007 and ICCMSE 2007 - Special Presentations Int. Conf. Numerical Analysis and Applied Mathematics 2007 and Int. Conf. Computational Methods in Science and Engineering 2007
Pages32-35
Number of pages4
DOIs
Publication statusPublished - 22 Oct 2008
Externally publishedYes
EventInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Publication series

NameAIP Conference Proceedings
Volume1046
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
CountryGreece
CityCorfu
Period25/09/0730/09/07

Keywords

  • Charge transport
  • Marcus theory
  • Monte-Carlo simulations
  • Quantum-chemistry

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