Electronic structure of silicon-oxygen high polymers

Kyozaburo Takeda, Kenji Shiraishi

研究成果: Article査読

68 被引用数 (Scopus)

抄録

The electronic structure of silicon-oxygen high polymers (siloxane and siloxene) have been calculated by the first-principle local-density-functional method. Oxygen's lone-pair (OLP) states play an important role in the electronic structure of these polymers, in accordance with oxygen's spatial position. In siloxane, where oxygen atoms position in the Si skeleton backbone, non-bonding (n) electrons in the OLP states cut Si's σ-electron delocalization, and widen the band gap. On the contrary, when oxygen atoms are located outside of the Si skeleton (siloxene), the characteristic σ-n mixing occuring at the band-edge states has a potential to reduce the band gap.

本文言語English
ページ(範囲)301-305
ページ数5
ジャーナルSolid State Communications
85
4
DOI
出版ステータスPublished - 1993 1
外部発表はい

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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