Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters

Hiroki Uratani, Shosei Kubo, Katsuyuki Shizu, Furitsu Suzuki, Tatsuya Fukushima, Hironori Kaji

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

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.

Original languageEnglish
Article number39128
JournalScientific reports
Volume6
DOIs
Publication statusPublished - 2016 Dec 21
Externally publishedYes

ASJC Scopus subject areas

  • General

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