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The role of the interfaces in the optical effects of large-sized SiCxO1-xN nanocrystallites

Published online by Cambridge University Press:  15 March 2011

K.J. Plucinski ,
H. Kaddouri  and
I.V. Kityk
K.J. Plucinski
Affiliation:
Military University of Technology, Dept of Electronics, Warsaw, POLAND
H. Kaddouri
Affiliation:
Universite du Perpignan, Lab. LP2A, Perpignan, FRANCE
I.V. Kityk
Affiliation:
Institute of Physics WSP, Częstochowa, POLAND
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Abstract

The band energy structure of large-sized (10-25) nm nanocrystallites (NC) of SiCxO1-xN (0.96<x<1.06) was investigated using different band energy approaches, as well as modified Car Parinello molecular dynamics simulations of interfaces. A thin carbon sheet (of about 1 nm) appears, covering the crystallites. This sheet leads to substantial reconstruction of the near-the-interface SiCxO1-xN crystalline layers. Numerical modeling shows that these NC may be treated as quantum dot-like SiCxO1-xN reconstructed crystalline surfaces, covering the appropriate crystallites. All band energy calculation approaches (semi-empirical pseudopotential, fully augmented plane waves and norm-conserving self-consistent pseudopotential approaches) predicted the experimental spectroscopic data. In particular, it was shown that the near-the-surface carbon sheet plays a dominant role in the behavior of the reconstructed band energy structure. Independent evidence for the important role of the dot-like crystalline layers are the excitonic-like states, which are not dependent on the particular structure of the SiC, but are sensitive to the thickness of the carbon layer.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 703: Symposia U/V – Nanophase and Nanocomposite Materials IV , 2001 , V10.12
Copyright
Copyright © Materials Research Society 2002

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