Fine tuning of the band gap in conjugated polymers via control of block copolymer sequences

F. Meyers, A. J. Heeger, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

111 Scopus citations

Abstract

We present the results of the Austin-Model 1 (AM1) geometry optimizations and valence effective Hamiltonian (VEH) band-structure calculations aimed at determining the evolution of the geometric structure and electronic properties (ionization potentials, electron affinities, band gaps) as a function of unit cell content in two sets of regular block copolymers. The first set consists of poly(p-phenylene vinylene)/poly(2,5-dimethoxy-1, 4-phenylene vinylene) copolymers, the second set of poly(p-phenylene)/polyacetylene copolymers. In the latter case, the band gap can be tuned over the whole visible range, depending on the extent of the block copolymer sequences. Special attention is paid to the possible occurrence of localization phenomena.

Original languageEnglish (US)
Pages (from-to)2750-2758
Number of pages9
JournalThe Journal of chemical physics
Volume97
Issue number4
DOIs
StatePublished - 1992
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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