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

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4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)305-314
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume40
Issue number3
DOIs
Publication statusPublished - Jan 1 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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