Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory

We present an order-N methodology to evaluate mobilities of charge carriers coupled with molecular vibrations using quantum dynamics based on first-principles calculations that can be applied to micron-scale soft materials. As a demonstration, we apply it to several organic semiconductors and show t...

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Veröffentlicht in:	Physical review. B 2018-12, Vol.98 (23), p.1, Article 235422
Hauptverfasser:	Ishii, Hiroyuki, Inoue, Jun-ichi, Kobayashi, Nobuhiko, Hirose, Kenji
Format:	Artikel
Sprache:	eng
Schlagworte:	Current carriers Density functional theory First principles Mathematical analysis Organic semiconductors Quantum theory Semiconductors Transport properties
Online-Zugang:	Volltext
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