Electronic structures of halogenated polysilanes

H. Motoyama*, K. Takeda, K. Shiraishi


研究成果: Conference article査読

14 被引用数 (Scopus)


The electronic structures of halogenated polysilanes (PSi), whose side chains are replaced by halogen (X) atoms, have been theoretically investigated based on the first-principles calculations. It was found that non-bonding (n) electrons localizing at the X atom produce an important orbital mixing with the σ valence electrons delocalized in the direction of the PSi skeleton (σ-n mixing). This σ-n mixing splits the top of the valence bands, and creates unoccupied states in the band gap. This valence-band-splitting effectively narrows the band gap to the visible range, and the unoccupied state in the band gap has the potential to be an electron acceptor. Moreover, we also investigated several replacement patterns as well as the kind of replaced halogen species (X=F, Cl, Br, I). The dispersion and energy position of the unoccupied state(s) can be artificially tuned by these chemical modifications. Thus, halogenation can change PSi into optoelectronic polymers with visible photoluminescence.

ジャーナルMaterials Research Society Symposium - Proceedings
出版ステータスPublished - 1998 1月 1
イベントProceedings of the 1997 MRS Symposium - Boston, MA, USA
継続期間: 1997 12月 11997 12月 3

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学


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