第一原理計算を用いた高分子材料中の電流波形のシミュレーション

カテゴリ: 論文誌(論文単位)

グループ名: 【A】基礎・材料・共通部門

発行日: 2019/08/01

タイトル(英語): Simulating Current Transients in Polymers from First-principles

著者名: 佐藤　正寛（東京大学 先端科学技術研究センター），熊田　亜紀子（東京大学大学院 工学系研究科 電気系工学専攻），日高　邦彦（東京大学大学院 工学系研究科 電気系工学専攻）

著者名(英語): Masahiro Sato (Research Center for Advanced Science and Technology, The University of Tokyo), Akiko Kumada (School of Engineering, The University of Tokyo), Kunihiko Hidaka (School of Engineering, The University of Tokyo)

キーワード: 第一原理計算，ポリエチレン，移動度，電荷輸送，time-of-flight，電流波形　　first-principles calculation，polyethylene，mobility，charge transfer，time-of-flight，current transients

要約(英語): Recently, we have developed a first-principles based multi-scale modeling approach for computing the carrier mobilities in polymeric dielectric. In this work, time-of-flight transient current waveforms are simulated without adopting empirical or phenomenological models. Our calculations demonstrate that dispersive charge transport takes place in thin polyethylene films, and in line with experimental findings, the simulated current waveforms exhibit a peak, plateau, and a long tail. Dispersive transient currents in insulating polymers are often interpreted in terms of semi-phenomenological Scher-Montroll theory, owing to the somewhat satisfactory fitting to the experimental data. We show that even though the underlying assumption in the model is not fulfilled, the simulated current waveforms “happen to” obey the universality predicted by the Scher-Montroll theory as observed in experiments. Since, current waveforms have more information than the carrier mobilities, we believe that our computational approach will provide a more detailed understanding and insights on the carrier transfer properties in amorphous insulating polymers.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.139 No.8 （2019）

本誌掲載ページ: 351-357 p

原稿種別: 論文／日本語

電子版へのリンク: https://www.jstage.jst.go.jp/article/ieejfms/139/8/139_351/_article/-char/ja/