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*

*この研究の対応する著者

研究成果査読

21 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号39128
ジャーナルScientific reports
6
DOI
出版ステータスPublished - 2016 12 21
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