Band structure of non-steiochiometric large-sized nanocrystallites
A band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites (NC) of the Si₂₋xCx (1.04 <x< 1.10) has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structure optimization of the NC interfaces. The nonsteichio...
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| Date: | 2004 |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2004
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/118964 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Band structure of non-steiochiometric large-sized nanocrystallites / I.V. Kityk // Condensed Matter Physics. — 2004. — Т. 7, № 2(38). — С. 401–420. — Бібліогр.: 27 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | A band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites
(NC) of the Si₂₋xCx (1.04 <x< 1.10) has been investigated
using different band energy approaches and a modified Car-Parinello
molecular dynamics structure optimization of the NC interfaces. The nonsteichiometric
excess of carbon favors the appearance of a thin prevailingly
carbon-contained layer (with thickness of about 1 nm) covering the crystallites.
As a consequence, one can observe a substantial structure reconstruction
of boundary SiC crystalline layers. The numerical modeling has
shown that these NC can be considered as SiC reconstructed crystalline
films with thickness of about 2 nm covering the SiC crystallites. The observed
data are considered within the different one-electron band structure
methods. It was shown that the nano-sized carbon sheet plays a key role in
a modified band structure. Independent manifestation of the important role
played by the reconstructed confined layers is due to the experimentally
discovered excitonic-like resonances. Low-temperature absorption measurements
confirm the existence of sharp-like absorption resonances originating
from the reconstructed layers. |
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