Theoretical Study on the Electronic Structure of Si-Ge Copolymers

Kyozaburo Takeda, Kenji Shiraishi, Nobuo Matsumoto

Research output: Contribution to journalArticle

47 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)5043-5052
Number of pages10
JournalJournal of the American Chemical Society
Issue number13
Publication statusPublished - 1990 Jan
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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