Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2

Jan M. Knaup, Márton V̈orös, Peter Deák, A. Gali, Thomas Frauenheim, Efthimios Kaxiras

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We use the Density Functional based Tight-Binding (SCC-DFTB) method in a Quantum Mechanics/ Molecular Mechanics embedding scheme to simulate single SiC quantum dots of different shapes and with diameters of up to 1 nm, embedded in a block of a-Quartz with cell vectors of a = 15nm and c = 13nm. First results show that during the annealing process three recurring motives appear at the SiC/SiO2 interface of the embedded nanocrystals: Si-Si bonds often in Si interstitial-like configurations, C-C bonds involving all possible combinations of sp3 and sp2 hybridized carbon and threefold coordinated oxygen atoms. All of these defects, alone or in complexes, may play a crucial role in quenching the luminescence of these embedded nanocrystals. Detailed studies of the spectroscopic properties if the point defects identified in this work is indicated. Cutaway representation of the 87-atom SiC cluster (black and tan spheres), the SiO2 part of the QM zone (blue spheres) and the full external charge distribution (lines). View along (000̄1).

Original languageEnglish
Pages (from-to)407-410
Number of pages4
JournalPhysica Status Solidi (C) Current Topics in Solid State Physics
Volume7
Issue number2
DOIs
Publication statusPublished - 2010

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nanocrystals
quantum dots
annealing
matrices
embedding
charge distribution
point defects
quantum mechanics
oxygen atoms
interstitials
quartz
simulation
quenching
luminescence
carbon
defects
configurations
cells
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2. / Knaup, Jan M.; V̈orös, Márton; Deák, Peter; Gali, A.; Frauenheim, Thomas; Kaxiras, Efthimios.

In: Physica Status Solidi (C) Current Topics in Solid State Physics, Vol. 7, No. 2, 2010, p. 407-410.

Research output: Contribution to journalArticle

Knaup, Jan M. ; V̈orös, Márton ; Deák, Peter ; Gali, A. ; Frauenheim, Thomas ; Kaxiras, Efthimios. / Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2. In: Physica Status Solidi (C) Current Topics in Solid State Physics. 2010 ; Vol. 7, No. 2. pp. 407-410.
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