Theoretical Study on the Electronic Structure of Si-Ge Copolymers

Kyozaburo Takeda, Kenji Shiraishi, Nobuo Matsumoto

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)

Abstract

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
Volume112
Issue number13
DOIs
Publication statusPublished - 1990 Jan
Externally publishedYes

ASJC Scopus subject areas

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

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