Design principle for increasing charge mobility of π-conjugated polymers using regularly localized molecular orbitals

Jun Terao, Akihisa Wadahama, Akitoshi Matono, Tomofumi Tada, Satoshi Watanabe, Shu Seki, Tetsuaki Fujihara, Yasushi Tsuji

研究成果: ジャーナルへの寄稿学術誌査読

100 被引用数 (Scopus)

抄録

The feasibility of using π-conjugated polymers as next-generation electronic materials is extensively studied; however, their charge mobilities are lower than those of inorganic materials. Here we demonstrate a new design principle for increasing the intramolecular charge mobility of π-conjugated polymers by covering the π-conjugated chain with macrocycles and regularly localizing π-molecular orbitals to realize an ideal orbital alignment for charge hopping. Based on theoretical predictions, insulated wires containing meta-junctioned poly(phenylene-ethynylene) as the backbone units were designed and synthesized. The zigzag wires exhibited higher intramolecular charge mobility than the corresponding linear wires. When the length of the linear region of the zigzag wires was increased to 10 phenylene-ethynylene units, the intramolecular charge mobility increased to 8.5 cm2 V-1 s-1. Theoretical analysis confirmed that this design principle is suitable for obtaining ideal charge mobilities in π-conjugated polymer chains and that it provides the most effective pathways for inter-site hopping processes.

本文言語英語
論文番号1691
ジャーナルNature communications
4
DOI
出版ステータス出版済み - 2013
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 生化学、遺伝学、分子生物学(全般)
  • 物理学および天文学(全般)

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