量子化学計算を用いた絶縁材料中の電荷輸送特性の定量評価に向けた一検討

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: 2015/10/01

タイトル(英語): Towards Quantitative Evaluation of Charge Transfer in Insulating Material: Examination based on Quantum Chemical Calculations

著者名: 佐藤　正寛（東京大学大学院 工学系研究科 電気系工学専攻），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 (Dept. of Information and Communication Engineering and Electrical and Electronic Engineering, The University of Tokyo), Akiko Kumada (Dept. of Information and Communication Engineering and Electrical and Electronic Engineering, The University of Tokyo), Kunihiko Hidaka (Dept. of Information and Communication Engineering and Electrical and Electronic Engineering, The University of Tokyo)

キーワード: 量子化学計算，密度汎関数法，電荷輸送，正孔，ポリエチレン，空間電荷　　quantum chemical calculation，density functional theory，charge transfer，hole，polyethylene，space charge

要約(英語): Polyethylene is widely used for electrical insulation in transmission cables. Although the degradation process of polymers is correlated with space charge formed in the material, there remains a lack of understanding of charge transport phenomena. In this paper, characterization of charge transfer models in polymers and current accomplishments of quantum chemical computational schemes are briefly reviewed. In addition, in order to obtain a better understanding of charge transport phenomena in polyethylene, the quantitative evaluation of charge transport based on perturbation approach is applied to polyethylene dimer; electronic coupling matrix element is calculated by means of standard density functional theory. These values are compared with the results of existing computational schemes. It is shown that computation of electron coupling matrix element is essential to discuss charge transfer phenomena.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.135 No.10 （2015） 特集：光エネルギー応用技術の最新動向

本誌掲載ページ: 618-623 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/135/10/135_618/_article/-char/ja/