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Title: Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters
Authors: Uratani, Hiroki
Kubo, Shosei
Shizu, Katsuyuki  kyouindb  KAKEN_id
Suzuki, Furitsu
Fukushima, Tatsuya
Kaji, Hironori  kyouindb  KAKEN_id
Author's alias: 志津, 功將
福島, 達也
梶, 弘典
Issue Date: 21-Dec-2016
Publisher: Springer Nature
Journal title: Scientific Reports
Volume: 6
Thesis number: 39128
Abstract: Hopping-type charge transport in an amorphous thin layer composed of organic molecules is simulated by the combined use of molecular dynamics, quantum chemical, and Monte Carlo calculations. By explicitly considering the molecular structure and the disordered intermolecular packing, we reasonably reproduce the experimental hole and electron mobilities and their applied electric field dependence (Poole-Frenkel behaviour) without using any adjustable parameters. We find that the distribution of the density-of-states originating from the amorphous nature has a significant impact on both the mobilities and Poole-Frenkel behaviour. Detailed analysis is also provided to reveal the molecular-level origin of the charge transport, including the origin of Poole-Frenkel behaviour.
Rights: © The Author(s) 2016. This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
DOI(Published Version): 10.1038/srep39128
PubMed ID: 28000728
Appears in Collections:Journal Articles

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