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

  • K.J. Plucinski (a1), H. Kaddouri (a2) and I.V. Kityk (a3)

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.

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

  • K.J. Plucinski (a1), H. Kaddouri (a2) and I.V. Kityk (a3)

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