BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES
A band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites (NC) of the Si<sub>2-x</sub>C<sub>x</sub> (1.04 < x < 1.10) has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structu...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2004-01-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.7.2.401 |
| _version_ | 1798044928211681280 |
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| author | I.V.Kityk |
| author_facet | I.V.Kityk |
| author_sort | I.V.Kityk |
| collection | DOAJ |
| description | A band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites (NC) of the Si<sub>2-x</sub>C<sub>x</sub> (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 non-steichiometric 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. |
| first_indexed | 2024-04-11T23:13:01Z |
| format | Article |
| id | doaj.art-522e635b5c6648229ca6adbab6aad8f5 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-04-11T23:13:01Z |
| publishDate | 2004-01-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-522e635b5c6648229ca6adbab6aad8f52022-12-22T03:57:45ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2004-01-017240142010.5488/CMP.7.2.401BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITESI.V.KitykA band structure of large-sized (from 20 to 35nm) non-steichiometric nanocrystallites (NC) of the Si<sub>2-x</sub>C<sub>x</sub> (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 non-steichiometric 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.http://dx.doi.org/10.5488/CMP.7.2.401pseudopotentialband structurenanocrystallites |
| spellingShingle | I.V.Kityk BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES Condensed Matter Physics pseudopotential band structure nanocrystallites |
| title | BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES |
| title_full | BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES |
| title_fullStr | BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES |
| title_full_unstemmed | BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES |
| title_short | BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES |
| title_sort | band structure of non steiochiometric large sized nanocrystallites |
| topic | pseudopotential band structure nanocrystallites |
| url | http://dx.doi.org/10.5488/CMP.7.2.401 |
| work_keys_str_mv | AT ivkityk bandstructureofnonsteiochiometriclargesizednanocrystallites |