Electronic structure of polysilanes: influence of substitution and conformation

E. Orti, R. Crespo, M. C. Piqueras, F. Tomas, J. L. Bredas

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.

Original languageEnglish (US)
Pages (from-to)4419-4424
Number of pages6
JournalSynthetic Metals
Volume57
Issue number2-3
DOIs
StatePublished - Apr 19 1993
Externally publishedYes

ASJC Scopus subject areas

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

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