Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires

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The calculated band gaps reported previously for silicon nanowires (SiNW) have disagreed with the experimental values both in magnitude and in the behavior with radius. We resolve this discrepancy here. We report ab initio quantum mechanical calculations of hydrogen terminated Si [001] nanowires (H-SiNWs) as a function of diameter (d) and hydrogen coverage using the B3LYP density functional. For smaller diameters (d <= 1.9 nm) we find that the most stable surface is fully saturated with hydrogen leading to direct band gaps. For larger diameters, the surface dangling bonds are not saturated, leading to surface LUMO and HOMO states that lower the gap and lead to an indirect band gap. This transition from direct to indirect gap resolves the previous disagreement in the scaling of band gap with diameter. We conclude that the electronic properties of Si NW depend sensitively on controlling the diameter and surface hydrogen coverage.
Publisher
AMER CHEMICAL SOC
Issue Date
2011-06
Language
English
Article Type
Article
Keywords

MOLECULAR-ORBITAL METHODS; SILICON NANOWIRES; FUNCTIONAL THEORY; GROWTH DIRECTION; 2ND-ROW ELEMENTS; BAND-GAPS; DENSITY; CIRCUITS; DEVICES; ARRAYS

Citation

JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.25, pp.12586 - 12591

ISSN
1932-7447
DOI
10.1021/jp106048u
URI
http://hdl.handle.net/10203/96031
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