Design of novel donor-acceptor polymers with low bandgaps

A. K. Bakhshi, Yoichi Yamaguchi, Hiroki Ago, Tokio Yamabe

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Quantum chemical results on the electronic and geometric structures of some novel donor-acceptor polymers containing alternating electron-donating group X (X = CH2, SiH2 or GeH2) and electron-accepting group Y (Y=>C=CH2, >C=O, >C=CF2 or >C=C(CN)2) along the conjugated cis-polyacetylene backbone, obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation, are reported. The optimized geometries of the polymers show a strong dependence on the nature of the electron-donating group X. Polymers derived from X = CH2 or GeH2 and Y=>C=C(CN)2 are predicted to have bandgap values of less than 1 eV. An analysis of their π-bond order data and the patterns of their frontier orbitals shows these two polymers to have quinoid-like electronic structures, in contrast to the benzenoid-like electronic structures for the rest of the polymers.

Original languageEnglish
Pages (from-to)115-120
Number of pages6
JournalSynthetic Metals
Volume79
Issue number2
DOIs
Publication statusPublished - May 15 1996
Externally publishedYes

Fingerprint

Polymers
Energy gap
polymers
Electronic structure
Electrons
electronic structure
Polyacetylenes
orbitals
electrons
polyacetylene
self consistent fields
Crystals
Geometry
geometry
approximation
crystals

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Design of novel donor-acceptor polymers with low bandgaps. / Bakhshi, A. K.; Yamaguchi, Yoichi; Ago, Hiroki; Yamabe, Tokio.

In: Synthetic Metals, Vol. 79, No. 2, 15.05.1996, p. 115-120.

Research output: Contribution to journalArticle

Bakhshi, A. K. ; Yamaguchi, Yoichi ; Ago, Hiroki ; Yamabe, Tokio. / Design of novel donor-acceptor polymers with low bandgaps. In: Synthetic Metals. 1996 ; Vol. 79, No. 2. pp. 115-120.
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