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
    Publication statusPublished - 1999 Jan 1

    Fingerprint

    Polysilanes
    polysilanes
    Thiophenes
    Pyrroles
    Thiophene
    pyrroles
    thiophenes
    Electronic structure
    electronic structure
    Electrons
    electrons
    Valence bands
    musculoskeletal system
    Energy gap
    valence
    energy
    causes

    Keywords

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

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry
    • Polymers and Plastics

    Cite this

    Endo, T., Sugimoto, Y., Takeda, K., & Shiraishi, K. (1999). Electronic structures of polysilanes having pyrrole and thiophene groups. Synthetic Metals, 98(3), 161-172.

    Electronic structures of polysilanes having pyrrole and thiophene groups. / Endo, Toshihiro; Sugimoto, Yasunori; Takeda, Kyozaburo; Shiraishi, Kenji.

    In: Synthetic Metals, Vol. 98, No. 3, 01.01.1999, p. 161-172.

    Research output: Contribution to journalArticle

    Endo, T, Sugimoto, Y, Takeda, K & Shiraishi, K 1999, 'Electronic structures of polysilanes having pyrrole and thiophene groups', Synthetic Metals, vol. 98, no. 3, pp. 161-172.
    Endo, Toshihiro ; Sugimoto, Yasunori ; Takeda, Kyozaburo ; Shiraishi, Kenji. / Electronic structures of polysilanes having pyrrole and thiophene groups. In: Synthetic Metals. 1999 ; Vol. 98, No. 3. pp. 161-172.
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