Orientation effect in electronic properties of silicon wires

Abstract
Electronic properties of (100), (110), and (111) oriented H‐terminated silicon quantum‐size wires have been calculated within the self‐consistent LCAO method. The quantum confinement induced direct band gap only appears in the (100) wires. Surface silicon d and p electrons are found to be responsible for the bottom of the conduction band while the top of the valence band are formed by p electrons of the core atoms. Possible reconstruction of the wire surface is discussed.

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