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Title
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Optical gaps of free and embedded Si nanoclusters : density functional theory calculations
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Author
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Abstract
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| The optical gaps of free and embedded Si nanoclusters are studied within the time-dependent local-density approximation. The effects of deformation, the bonding of individual O atoms on the surface, and coverage by SiO2 layers on the highest occupied molecular orbital-lowest unoccupied molecular orbital and optical gaps are systematically compared. It is found that all three can have a significant impact. Oxygen bonded to the surface and deformation cause the greatest reduction in the gaps, particularly in combination. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2010
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.82.125310
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Volume/pages
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82
:12
(2010)
, 6 p.
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Article Reference
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125310
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ISI
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000281658500006
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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