Aggregation of carbon interstitials in silicon carbide: A theoretical study

Gali, Ádám; Deák, Péter; Ordejón, Pablo; Son, N. T.; Janzén, Erik; Choyke, W. J.

doi:10.1103/physrevb.68.125201

Cited by 120 publications

(151 citation statements)

References 45 publications

(56 reference statements)

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“…We have recently learned that A. Gali et al calculated the LVMs of the kk-configuration, finding results similar to the 3C-SiC values, and speculated that this defect was the D II center. 21 As the kk-configuration has a 3C-like environment (in contrast to the kh-configuration), the similarity to 3C-SiC is quite natural. However, the conjecture that the ((C 7 In addition, as we noted above, a comparison of the spectra in 3C, 2 4H and 6H-SiC 7 indicates that more than five LVMs may be present also in 3C-SiC.…”

Section: Clustering Of Carbon Atomsmentioning

confidence: 99%

Carbon antisite clusters in SiC: A possible pathway to theDIIcenter

2004

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The photoluminescence center DII is a persistent intrinsic defect which is common in all SiC polytypes. Its fingerprints are the characteristic phonon replicas in luminescence spectra. We perform ab-initio calculations of vibrational spectra for various defect complexes and find that carbon antisite clusters exhibit vibrational modes in the frequency range of the DII spectrum. The clusters possess very high binding energies which guarantee their thermal stability-a known feature of the DII center. The dicarbon antisite (C2)Si (two carbon atoms sharing a silicon site) is an important building block of these clusters.

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Section: Clustering Of Carbon Atomsmentioning

confidence: 99%

Carbon antisite clusters in SiC: A possible pathway to theDIIcenter

2004

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“…60 Previous ab-initio studies on aggregation of C I have demonstrated that C I can be trapped by C Si and form stable carbon clusters with the configuration of di-carbon antisite. [61][62][63] Though there has been no evidence showing that Si I can be captured by antisites or C I can aggregate at Si C , we assume that interstitials can form defect clusters with antisite defects with a capture distance of 2NN. The resulting clusters are also referred as interstitial clusters in this study.…”

Section: Clustering Between Point Defects and The Growth And The Shrimentioning

confidence: 99%

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

Guo

Martín-Bragado

et al. 2014

Journal of Applied Physics

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Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the long-term evolution of displacement damage induced by heavy-ion irradiation in cubic silicon carbide. The isochronal annealing after heavy ion irradiation is simulated, and the annealing behaviors of total interstitials are found consistent with previous experiments. Two annealing stages below 600K and one stage above 900K are identified. The mechanisms for those recovery stages are interpreted by the evolution of defects. The influence of the spatial correlation in primary damage on defect recovery has been studied and found insignificant when the damage dose is high enough, which sheds light on the applicability of approaches with mean-field approximation to the long-term evolution of damage by heavy ions in SiC.

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“…Earlier work on SiC has shown that the value = 0.20 reproduces the band gap of different polytypes very well, 38 so in the case of SiC this value was used. 57,55…”

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confidence: 99%

Theoretical study of the mechanism of dry oxidation of4H-SiC

et al. 2005

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Possible defect structures, arising from the interaction of O 2 molecules with an ideal portion of the SiC/ SiO 2 interface, have been investigated systematically using density functional theory. Based on the calculated total energies and assuming thermal quasiequilibrium during oxidation, the most likely routes leading to complete oxidation have been determined. The defect structures produced along these routes will remain at the interface in significant concentration when stopping the oxidation process. The results obtained for their properties are well supported by experimental findings about the SiC/ SiO 2 interface. It is found that carbon-carbon bonds can explain most of the observed interface states but not the high density near the conduction band of 4H-SiC.

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Aggregation of carbon interstitials in silicon carbide: A theoretical study

Cited by 120 publications

References 45 publications

Carbon antisite clusters in SiC: A possible pathway to theDIIcenter

Carbon antisite clusters in SiC: A possible pathway to theDIIcenter

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

Theoretical study of the mechanism of dry oxidation of4H-SiC

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