第一原理計算を用いた結晶ポリエチレン中の正孔移動度の評価

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: 2016/09/01

タイトル(英語): Determination of Hole Mobility in Crystalline Polyethylene by First-principles Calculation

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),平野　敏行(東京大学生産技術研究所　機械工学専攻),佐藤　文俊(東京大学生産技術研究所　機械工学専攻)

著者名(英語): Masahiro Sato (The University of Tokyo), Akiko Kumada (The University of Tokyo), Kunihiko Hidaka (The University of Tokyo), Toshiyuki Hirano (Instutute of Industrial Science, The University of Tokyo), Fumitoshi Sato (Instutute of Industrial Science, The University of Tokyo)

キーワード: 密度汎関数法,ポリエチレン,正孔,移動度,空間電荷,電荷輸送　　density functional theory,polyethylene,hole,mobility,space charge,charge transfer

要約(英語): Degradation process of polymers is correlated with space charge, however there remains a lack of understanding of charge transport phenomena. Thus quantitative estimation of carrier mobility has not yet been accomplished. This is bacause, although charge transfer in solids are quantum mechanical, it has not been treated as such. In this research, hole mobility in crystalline polyethylene (PE) is computed by means of first principles calculation. It turns out that hole transfer in PE occurs in a hopping regime rather than a band regime even for crystalline structure without any structural disorders. In crystalline PE, hole hops between localized states that are created by polaronic effect. In addition, it was shown that hole mobilities in oligomers of PE are smaller by several orders of magnitude than those in naphthalene and anthracene, both due to small electronic coupling between molecules and large reorganization energy. Small electronic coupling and large reorganization energy is the result of σ bonded structure of the hole localized state of PE, which is different from π like structure of most organic semiconductor molecules.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.136 No.9 （2016） 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: 561-567 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/136/9/136_561/_article/-char/ja/