Electronic structures of polysilanes having pyrrole and thiophene groups

Toshihiro Endo, Yasunori Sugimoto, Kyozaburo Takeda*, Kenji Shiraishi

*この研究の対応する著者

研究成果: Article査読

6 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)161-172
ページ数12
ジャーナルSynthetic Metals
98
3
DOI
出版ステータスPublished - 1999 1月 1

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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