第一原理計算に基づくPETオリゴマー中電子正孔輸送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: 2020/09/01

タイトル(英語): First-principles Based Simulation of Electron and Hole Transfer in PET Oligmer

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），日髙　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，分子動力学計算，モンテカルロ計算，PET，移動度，電荷輸送　　first-principles calculation，molecular dynamics，Monte Carlo，PET，mobility，charge transfer

要約(英語): Recently, we have developed a first-principles based multi-scale modeling approach for studying carrier transport properties in polymeric dielectric, and have successfully modeled hole transfer in polyethylene (PE). In this study, in order to see if we can model carrier transport in more complex polymers, we have utilized the multi-scale modeling method to simulate electron and hole transfer in polyethylene terephthalate (PET). The agreement between computed and experimental electron and hole mobilities in PET demonstrated the robustness of the modeling technique. The multi-scale modeling approach enabled us to understand the microscopic origin of the carrier transport properties; unlike carrier transport in PE where the energetic disorder is dominated by the conformational disorder of the polymer chain, that in PET was strongly affected by the electrostatic disorder (disorder of the electrostatic potential due to surrounding environment). It is shown that this difference comes from the fact that (1) the charge localized region in PE chain is determined by the conformational disorder whereas that in PET is determined by the chemical structure of the polymer chain, and (2) PET chain has large local dipole compared to PE chain.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.140 No.9 （2020） 特集：電気電子絶縁材料システムシンポジウム

本誌掲載ページ: 425-431 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/140/9/140_425/_article/-char/ja/