Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

Zirkelbach, F.; Lindner, J.K.N.; Nordlund, K.; Stritzker, B.

doi:10.1016/j.mseb.2008.10.010

Cited by 3 publications

(3 citation statements)

References 9 publications

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“…As has been shown, variations of this defect exist, in which the displacement is only along two 1 0 0 axis (E f = 3.8 eV) or along a single 1 0 0 axis (E f = 3.6 eV) successively approximating the tetdrahedral configuration and formation energy. 86 The existence of these local minima located near the tetrahedral configuration seems to be an artifact of the analytical potential without physical authenticity revealing fundamental problems of analytical potential models for describing defect structures. However, further investigations revealed the energy barrier of the transition from the artificial into the tetrahedral configuration to be smaller than 0.2 eV.…”

Section: A Carbon and Silicon Defect Configurationsmentioning

confidence: 99%

“…A more detailed description of the resulting C-Si distances in the C i 1 0 0 DB configuration and the influence of the defect on the structure is available in a previous study. 86 For high C concentrations, the defect concentration is likewise increased and a considerable amount of damage is introduced in the insertion volume. A subsequent superposition of defects generates new displacement arrangements for the C-C as well as Si-C pair distances, which become hard to categorize and trace and obviously lead to a broader distribution.…”

Section: A Molecular Dynamics Simulationsmentioning

confidence: 99%

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Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon

et al. 2011

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Atomistic simulations on the silicon carbide precipitation in bulk silicon employing both, classical potential and first-principles methods are presented. The calculations aim at a comprehensive, microscopic understanding of the precipitation mechanism in the context of controversial discussions in the literature. For the quantum-mechanical treatment, basic processes assumed in the precipitation process are calculated in feasible systems of small size. The migration mechanism of a carbon 1 0 0 interstitial and silicon 11 0 self-interstitial in otherwise defect-free silicon are investigated using density functional theory calculations. The influence of a nearby vacancy, another carbon interstitial and a substitutional defect as well as a silicon self-interstitial has been investigated systematically. Interactions of various combinations of defects have been characterized including a couple of selected migration pathways within these configurations. Most of the investigated pairs of defects tend to agglomerate allowing for a reduction in strain. The formation of structures involving strong carbon-carbon bonds turns out to be very unlikely. In contrast, substitutional carbon occurs in all probability. A long range capture radius has been observed for pairs of interstitial carbon as well as interstitial carbon and vacancies. A rather small capture radius is predicted for substitutional carbon and silicon self-interstitials. Initial assumptions regarding the precipitation mechanism of silicon carbide in bulk silicon are established and conformability to experimental findings is discussed. Furthermore, results of the accurate first-principles calculations on defects and carbon diffusion in silicon are compared to results of classical potential simulations revealing significant limitations of the latter method. An approach to work around this problem is proposed. Finally, results of the classical potential molecular dynamics simulations of large systems are examined, which reinforce previous assumptions and give further insight into basic processes involved in the silicon carbide transition.

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Section: A Carbon and Silicon Defect Configurationsmentioning

confidence: 99%

Section: A Molecular Dynamics Simulationsmentioning

confidence: 99%

Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon

et al. 2011

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“…Modeling precipitation kinetics at different length and time scales is then a key topic. Different approaches range from the atomic to the macroscopic length and time scales: atomistic kinetic Monte-Carlo [1,2,3,4], molecular dynamics [5,6,7] (including their "coarse" variation [8]), cluster dynamics [4,9,10,11,12], phase fields [13,14,15,16,17,18], classical nucleation [19,20,21,22,23,24,25,3] and growth [26,27,28,29] theories, used in [30,31,32,33,34,35,36,37] and reviewed in [38], Johnson-Mehl-Avrami-Kolmogorov equation [39,40,41,42,43,44].…”

Section: Introductionmentioning

confidence: 99%

A mean field model of agglomeration as an extension to existing precipitation models

et al. 2020

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Molecular dynamics simulation on the initial stage of 1 eV carbon deposition on silicon

Philipp¹,

Jana²,

Briquet³

et al. 2015

J. Phys. D: Appl. Phys.

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Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

Cited by 3 publications

References 9 publications

Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon

Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon

A mean field model of agglomeration as an extension to existing precipitation models

Molecular dynamics simulation on the initial stage of 1 eV carbon deposition on silicon

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