Electronic structure of silicon-oxygen high polymers

Kyozaburo Takeda, Kenji Shiraishi

Research output: Contribution to journalArticle

67 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)301-305
Number of pages5
JournalSolid State Communications
Volume85
Issue number4
DOIs
Publication statusPublished - 1993 Jan

ASJC Scopus subject areas

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

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