Condensed Matter Physics, 2004, vol. 7, No. 2(38), p. 401-420, English

Authors: I.V.Kityk (Institute of Materials Science and Metallurgy, Polish Academy of Science. Ul. Reymonta, 25, Cracow, Poland)

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 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.

Key words: pseudopotential, band structure, nanocrystallites
PACS: 71.20

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