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First-principles calculations of the electronic properties of silicon quantum wires

1992; American Physical Society; Volume: 69; Issue: 8 Linguagem: Inglês

10.1103/physrevlett.69.1232

1092-0145

A. J. Read, R. J. Needs, K. J. Nash, Leigh Canham, P. D. J. Calcott, A. Qteish,

Semiconductor materials and devices

We have performed first-principles pseudopotential calculations for H-terminated Si wires with thicknesses from 12 to 23 \AA{}, calculating the band gaps and optical matrix elements. Comparison with effective-mass theory shows that the latter is valid for wires wider than 23 \AA{}. We have used our data to analyze the luminescent properties of highly porous Si fabricated by electrochemical etching of Si wafers in HF-based solutions.