First-principles calculations of band-edge electronic states of silicon quantum wires

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Abstract
Valence- and conduction-band-edge energies and effective masses of hydrogen-terminated silicon wires are calculated using a first-principles pseudopotential method, and the results are compared with effective-mass-theory (EMT) calculations. The first-principles result for the ordering of states at the valence-band maximum is different from the prediction of EMT. The magnitudes of the valence- and conduction-band effective masses for motion along the wire axis increase from their bulk values as the wire thickness decreases, but by much less than predicted by other calculations.