Structure and Dynamics of Point Defects in Crystalline Silicon

Estreicher, Stefan K.

doi:10.1002/(sici)1521-3951(200001)217:1<513::aid-pssb513>3.0.co;2-6

Cited by 30 publications

(18 citation statements)

References 56 publications

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“…Furthermore, ab initio calculations have recently confirmed the stability of fourfold vacancy clusters based on hexavacancy rings 32,33 . It was theoretically predicted that interstitial Cu atoms can be trapped inside such vacancy clusters and their positions seem to be close to a displaced bond-centered site in an undisturbed crystal 34,35 .…”

Section: Introductionsupporting

confidence: 86%

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

Silva

Wahl

Correia

et al. 2013

Journal of Applied Physics

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We report on the lattice location of implanted 59 Fe in n + -and p + -type Si by means of emission channeling. We found clear evidence that the preferred lattice location of Fe changes with the doping of the material. While in n + -type Si Fe prefers displaced bond-centered (BC) sites for annealing temperatures up to 600 • C, changing to ideal substitutional sites above 700 • C, in p + -type Si Fe prefers to be in displaced tetrahedral interstitial positions after all annealing steps. The dominant lattice sites of Fe in n + -type Si therefore seem to be well characterized for all annealing temperatures by the incorporation of Fe into vacancy-related complexes, either into single vacancies which leads to Fe on ideal substitutional sites, or multiple vacancies, which leads to its incorporation near BC sites. In contrast, in p + -type Si the major fraction of Fe is clearly interstitial (near-T or ideal T) for all annealing temperatures. The formation and possible lattice sites of Fe in FeB pairs in p + -Si are discussed. We also address the relevance of our findings for the understanding of the gettering effects caused by radiation damage or P-diffusion, the latter involving n + -doped regions.

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Section: Introductionsupporting

confidence: 86%

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

Silva

Wahl

Correia

et al. 2013

Journal of Applied Physics

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“…The amplitude and the type of displacement compare very well with the previous results using DFT 11,14,15,19,22,25,26,27 . The LDA results appear to be at odds with recent screened-exchange LDA calculations on partially relaxed neutral Si vacancy, it indicates that the relaxation could be outward 33 .…”

Section: A Neutral Vacancy Relaxationmentioning

confidence: 99%

“…For example, in silicon, antimony impurities are vacancy diffusers and phosphorus are interstitial diffusers 1 . Therefore, self-diffusion in Si has been extensively investigated by experiments 1,2,3,4,5 and simulations 6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33 .…”

Section: Introductionmentioning

confidence: 99%

Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

2004

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We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, like the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

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“…However, in the case of microstructural evolution in crystalline semiconductors, it has been shown that even the state-of-the-art ab initio methods 15,16,17,18 are not yet able to compute sufficiently accurately properties such as intrinsic point defect diffusivities and equilibrium concentrations for use in continuum process models 19 . Other approaches such as Kinetic Monte Carlo (KMC) 20,21 also require substantial physical property and mechanistic description input; see ref.…”

Section: Introductionmentioning

confidence: 99%

Internally consistent approach for modeling solid-state aggregation. II. Mean-field representation of atomistic processes

Prasad

Sinno

2003

Phys. Rev. B

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A detailed continuum (mean-field) model is presented that captures quantitatively the evolution of a vacancy cluster size distribution in crystalline silicon simulated directly by large-scale parallel molecular dynamics. The continuum model is parameterized entirely using the results of atomistic simulations based on the same empirical potential used to perform the atomistic aggregation simulation, leading to an internally consistent comparison across the two scales. It is found that an excellent representation of all measured components of the cluster size distribution can be obtained with consistent parameters only if the assumed physical mechanisms are captured correctly. In particular, the inclusion of vacancy cluster diffusion and a model to capture the dynamic nature of cluster morphology at high temperature are necessary to reproduce the results of the large-scale atomistic simulation. Dynamic clusters with large capture volumes at high temperature, which are the result of rapid cluster shape fluctuations, are shown to be larger than would be expected from static analyses, leading to substantial enhancement of the nucleation rate. Based on these results, it is shown that a parametrically consistent atomistic-continuum comparison can be used as a sensitive framework for formulating accurate continuum models of complex phenomena such as defect aggregation in solids. ABSTRACT A detailed continuum (mean-field) model is presented that captures quantitatively the evolution of a vacancy cluster size distribution in crystalline silicon simulated directly by large-scale parallel molecular dynamics. The continuum model is parameterized entirely using the results of atomistic simulations based on the same empirical potential used to perform the atomistic aggregation simulation, leading to an internally consistent comparison across the two scales. It is found that an excellent representation of all measured components of the cluster size distribution can be obtained with consistent parameters only if the assumed physical mechanisms are captured correctly. In particular, the inclusion of vacancy cluster diffusion and a model to capture the dynamic nature of cluster morphology at high temperature are necessary to reproduce the results of the large-scale atomistic simulation. Dynamic clusters with large capture volumes at high temperature, which are the result of rapid cluster shape fluctuations, are shown to be larger than would be expected from static analyses, leading to substantial enhancement of the nucleation rate. Based on these results, it is shown that a parametrically consistent atomistic-continuum comparison can be used as a sensitive framework for formulating accurate continuum models of complex phenomena such as defect aggregation in solids.

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Structure and Dynamics of Point Defects in Crystalline Silicon

Cited by 30 publications

References 56 publications

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Internally consistent approach for modeling solid-state aggregation. II. Mean-field representation of atomistic processes

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