文章基本信息

标题：Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters
本地全文：下载
作者：Hiroki Uratani ; Shosei Kubo ; Katsuyuki Shizu 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2016
卷号：6
期号：1
DOI：10.1038/srep39128
语种：English
出版社：Springer Nature
摘要：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.