Energy-band structure of chainlike polysilane (SiH2)n alloys

Kyozaburo Takeda*, Nobuo Matsumoto, Mitsuru Fukuchi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

69 Citations (Scopus)


The energy-band structure for ideal polysilane (SiH2)n is calculated using the Slater-Koster linear combination of atomic orbitals (LCAO) method. The interatomic matrix elements are estimated by using Harrison's approximate representation. From the calculated band structure we deduce that chainlike polysilane is a semiconductor having a wide direct band gap and that optical transitions are allowed. This is consistent with the experimental results showing a wide optical gap and highly efficient luminescence in novel Si: H alloys, consisting of many polysilane chain segments.

Original languageEnglish
Pages (from-to)5871-5876
Number of pages6
JournalPhysical Review B
Issue number10
Publication statusPublished - 1984
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics


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