@inproceedings{8754d8b1fd54434cbc4d647ebeb3666f,
title = "Analysis of charge transport path ways in disordered organic conductors",
abstract = "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.",
author = "W. Wenzel and Kwiatkowski, {J. J.} and J. Nelson and H. Li and Bredas, {J. L.} and C. Lennartz",
year = "2008",
doi = "10.1117/12.782879",
language = "English (US)",
isbn = "9780819471970",
series = "Proceedings of SPIE - The International Society for Optical Engineering",
booktitle = "Organic Optoelectronics and Photonics III",
note = "Organic Optoelectronics and Photonics III ; Conference date: 07-04-2008 Through 10-04-2008",
}