Phys. Rev. B 30, 5871–5876 (1984)Energy-band structure of chainlike polysilane (SiH2)n alloysReceived 20 October 1983; revised 8 June 1984; published in the issue dated 15 November 1984 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. © 1984 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.30.5871
DOI:
10.1103/PhysRevB.30.5871
PACS:
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