Electronic properties of heterocyclic aromatic hydroxyl rigid-rod polymers

Y. H. Tang, M. H. Tsai, C. C. Wu, S. J. Bai

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Using first-principles calculations, we find that the electronic structures of PBT, OH-PBT, OH-PBI, and OH-PBI(N) rigid-rod polymers are very different from those of conventional semiconductors. The close agreement between calculated excitation energies and the observed features in the ultraviolet-visible (UV-Vis) absorption spectra enables us to identify that the major features in the UV-Vis absorption spectra are contributed by N 2s to 2p and C 2s to 2p transitions. For OH-PBI(N), the O atom and the substituted N atom also contribute significantly to the threshold of the UV-Vis absorption spectra. The calculated energy bands show significant inter-molecular p-orbital coupling perpendicular to the molecular plane.

Original languageEnglish
Pages (from-to)459-465
Number of pages7
JournalPolymer
Volume45
Issue number2
DOIs
StatePublished - 15 Jan 2004

Keywords

  • Electronic structure
  • PBX
  • Rigid-rod polymer

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