Theoretical Study on the Electronic Structure of Si-Ge Copolymers

Kyozaburo Takeda*, Kenji Shiraishi, Nobuo Matsumoto

*この研究の対応する著者

研究成果査読

48 被引用数 (Scopus)

抄録

The electronic structures of polysilane, polygermane, and their copolymers have been calculated by the first principle local density functional method. Polysilane and polygermane with trans-planar skeleton have direct band gaps of 3.89 and 3.31 eV, respectively. This direct-type band structure is conserved independently of the skeleton forms and the copolymerization. The ordered regular and/or block Si-Ge copolymerization introduces the zone-folding image in the copolymer band structures. SimGen ordered copolymers have the potential to be the ID superlattice high polymers. For Si-Ge copolymers having over five blocks, the band-edge electronic structure can be approximately estimated by using the effective mass theory, and a picture of a 1D-QW wire model can be imaged. Typical characteristics in the superlattice, the energy gaps, and optical transition profiles are theoretically discussed.

本文言語English
ページ(範囲)5043-5052
ページ数10
ジャーナルJournal of the American Chemical Society
112
13
DOI
出版ステータスPublished - 1990 1
外部発表はい

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 生化学
  • コロイド化学および表面化学

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