Electronic structures of polysilanes having pyrrole and thiophene groups

Toshihiro Endo, Yasunori Sugimoto, Kyozaburo Takeda, Kenji Shiraishi

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The electronic structures of polysilanes (PSi) having Pyrrole (Pyr) side-chains and Thiophene (Thi) side-chains have been theoretically investigated. Two kinds of the characteristic σ-π mixing occur between Si's delocalized σ electrons and Pyr (Thi) localized π electrons. In the valence band states, N's (S's) non-bonding (n) π electrons localizing at Pyr and Thi groups splits the PSi's pσ band (σ-n mixing). In the band gap, two π states localized at Pyr (Thi) groups are produced (σ-π mixing). The rotation of Pyr and Thi groups varies the degree of the σ-π mixing and cause the energy dispersion toward the Si skeleton axis. This energy dispersion has a potential to change the PSi system, being a semimetallic electronic structure from a semiconducting one in the limited form.

Original languageEnglish
Pages (from-to)161-172
Number of pages12
JournalSynthetic Metals
Volume98
Issue number3
DOIs
Publication statusPublished - 1999 Jan 1

Keywords

  • Electronic structures
  • First-principles calculation
  • Polysilane
  • σ-π mixing

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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