Midgap levels of photoexcited conductive polymers. I. A simple description of the midgap levels based on molecular orbital interaction

Kazuyoshi Tanaka, Kazunari Yoshizawa, Tokio Yamabe

研究成果: Contribution to journalArticle査読

4 被引用数 (Scopus)

抄録

We studied the midgap levels appearing in the photoexcited conductive polymers such as trans‐ and cis‐polyacetylenes, poly(p‐phenylene), polypyrrole, and polyacene based on the molecular orbital analysis. The midgap levels are constructed from the transformation of the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the ground state. As the result of the localization of the wave functions associated with these midgap levels, large polarization is induced between adjacent carbon atoms. Based on the examination of the energy gap between the two midgap levels, the polymers with a nondegenerate ground state such as cis‐polyacetylene, poly(p‐phenylene), and polypyrrole would show no sizable photoconductivities.

本文言語英語
ページ(範囲)305-314
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
40
3
DOI
出版ステータス出版済み - 1 1 1991
外部発表はい

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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