Analysis of charge transport path ways in disordered organic conductors

W. Wenzel*, J. J. Kwiatkowski, J. Nelson, H. Li, J. L. Bredas, C. Lennartz

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


Charge mobilities in disordered organic conductors have a high impact on the functionality of the number of devices, but simulation methods for a detailed analysis of the transport mechanisms and material-dependent effects are still in their infancy. Here we present a model of charge transport in organic solids which explicitly considers the packing and electronic structure of individual molecules. We first develop molecular models for disordered films of tris(8-hydroxyquinoline) aluminium (Alq3) on the basis of all-atom simulations. We use density functional theory to determine the electronic couplings between molecules and simulate the time-of-flight mobility measurement. We find electron mobilities in the crystalline and disordered phases of ∼ 1 cm 2 V -1 s -1 and ∼ 10-4 cm2 V-1 s-1 respectively. A detailed analysis of the conduction pathways suggests the existence of kinetic traps for electrons and holes on localized molecular clusters. Our results suggest that charge transport in disordered Alq3 is dominated by a few highly conducting pathways.

Original languageEnglish (US)
Title of host publicationOrganic Optoelectronics and Photonics III
StatePublished - 2008
Externally publishedYes
EventOrganic Optoelectronics and Photonics III - Strasbourg, France
Duration: Apr 7 2008Apr 10 2008

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherOrganic Optoelectronics and Photonics III

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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