Theoretical study on the electronic structure of Si-Ge copolymers

Kyozaburo Takeda, Kenji Shiraishi, Nobuo Matsumoto

Research output: Contribution to journalArticle

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 1D 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
Publication statusPublished - 1990 Jun 20
Externally publishedYes

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Skeleton
Electronic structure
Theoretical Models
Copolymers
Polysilanes
Band structure
Copolymerization
Polymers
Energy gap
Optical transitions
Wire

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Theoretical study on the electronic structure of Si-Ge copolymers. / Takeda, Kyozaburo; Shiraishi, Kenji; Matsumoto, Nobuo.

In: Journal of the American Chemical Society, Vol. 112, No. 13, 20.06.1990, p. 5043-5052.

Research output: Contribution to journalArticle

Takeda, Kyozaburo ; Shiraishi, Kenji ; Matsumoto, Nobuo. / Theoretical study on the electronic structure of Si-Ge copolymers. In: Journal of the American Chemical Society. 1990 ; Vol. 112, No. 13. pp. 5043-5052.
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