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First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and optical properties

Ming Ni1, Guangfu Luo1, Jing Lu1,2,3, Lin Lai1, Lu Wang1, Mingwei Jing1, Wei Song1, Zhengxiang Gao1,3, Guangping Li2, Wai Ning Mei2 and Dapeng Yu1

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The electronic structures of hydrogen-passivated single-crystalline silicon nanotubes (Hsc-SiNTs) along the [100], [110], [111], and [112] directions and the absorption spectra of [100]-oriented Hsc-SiNTs are studied by using density functional theory within the generalized gradient approximation. We find that the band gaps of the Hsc-SiNTs generally increase with decreasing wall thickness because of the quantum confinement effects. But when the inner radii of the tubes are extremely small, the quantum confinement effects are weakened significantly by the adsorbed hydrogen atoms. In addition, the band gaps of the Hsc-SiNTs along the [100], [110], and [111] directions are all direct at small sizes, whereas those of the [112]-oriented tubes remain indirect. We also find that the magnitude of the band gap of the Hsc-SiNTs also depends on the tube orientation and morphology. Compared with the absorption spectra of hydrogen-passivated single-crystalline [100]-oriented silicon nanowires with an identical external diameter, a split of the original peak and an overall blue shift are observed in the absorption spectra of [100]-oriented Hsc-SiNTs.


PACS

73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals

78.67.Ch Nanotubes

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

61.46.Fg Nanotubes

Subjects

Condensed matter: electrical, magnetic and optical

Nanoscale science and low-D systems

Dates

Issue 50 (19 December 2007)

Received 17 August 2007, in final form 18 October 2007

Published 20 November 2007



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