Extended Defects Formation in Si Crystals by Clustering of Intrinsic Point Defects Studied by in-situ Electron Irradiation in an HREM

Fedina, L. I.; Гутаковский, А. К.; Aseev, A. L.; Landuyt, J. Van; Vanhellemont, Jan

doi:10.1002/(sici)1521-396x(199901)171:1<147::aid-pssa147>3.0.co;2-u

Cited by 43 publications

(39 citation statements)

References 17 publications

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“…Such localized variations strongly suggest an accumulation of opposite-type point defects within the neighboring @110# atomic chains in the form of closely spaced IV pairs. According to the first-principle calculations, the most stable structure of the neutral self-interstitial atom is the split-^110& configuration~Leung et al, 1999;Gharaibeh et al, 2001;Goedecker et al, 2002;Al-Mushadani & Needs, 2003!. The center of the split is shifted by about 0.76 Å in the^100& direction, and hence the split interstitial should extend the projection of that atomic chain along which the split direction is oriented to about 50%.…”

Section: Resultsmentioning

confidence: 99%

The Mechanism of {113} Defect Formation in Silicon: Clustering of Interstitial–Vacancy Pairs Studied by In Situ High-Resolution Electron Microscope Irradiation

et al. 2013

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Abstract:We report the direct visualization of point defect clustering in $113% planes of silicon crystal using a transmission electron microscope, which was supported by structural modeling and high-resolution electron microscope image simulations. In the initial stage an accumulation of nonbonded interstitial-vacancy~I-V! pairs stacked at a distance of 7.68 Å along neighboring atomic chains located on the $113% plane takes place. Further broadening of the $113% defect across its plane is due to the formation of planar fourfold coordinated defects~FFCDs! perpendicular to chains accumulating I-V pairs. Closely packed FFCDs create a sequence of eightfold rings in the $113% plane, providing sites for additional interstitials. As a result, the perfect interstitial chains are built on the $113% plane to create an equilibrium structure. Self-ordering of point defects driven by their nonisotropic strain fields is assumed to be the main force for point defect clustering in the $113% plane under the existence of an energy barrier for their recombination.

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Section: Resultsmentioning

confidence: 99%

The Mechanism of {113} Defect Formation in Silicon: Clustering of Interstitial–Vacancy Pairs Studied by In Situ High-Resolution Electron Microscope Irradiation

et al. 2013

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“…The probability for an interstitial to be in ͕111͖ instead of ͕311͖ defects is about exp͑−0.2/ k B T͒Ϸ0.10-0.15 for the annealing temperature range of 1000-1200 K. This is consistent with the 10%-15% observed population of ͕111͖ defects among all rodlike defects in that temperature range. [6][7][8] The LDA exchange-correlation energy is chosen to allow comparison with previous works. But tests with the generalized gradient approximation of Perdew and Wang ͑GGA-PW91͒ 9 show that the formation energies per interstitial are shifted upward by about a third of eV, but the general trends persist.…”

Section: Summary Of Resultsmentioning

confidence: 99%

Relative stability of extended interstitial defects in silicon: First-principles calculations

Park

Wilkins

2009

Phys. Rev. B

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Interstitials stored in ͕311͖ or ͕111͖ habit planes form rows of interstitial chains elongated in ͗011͘ direction. Exploiting the large aspect ratio to treat chains as infinite, first-principles calculations of large computation supercells reveal a unique formation energy trend for each defect, which is closely correlated with its distinct shape. The most energetically favorable structure changes from ͕311͖ rodlike defects to Frank loops as the number of interstitials in the defect increases. These results are consistent with transmission electron microscopy studies.

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“…These defects are commonly referred to as ͕113͖ and ͕111͖ defects, respectively, and are often visible simultaneously. [28][29][30][31][32][33] The ͕113͖ defects have been the subject of intense investigation because of their uniqueness to Si and Ge, as well as the difficulty associated with their complete atomistic characterization. Their atomistic structure was deduced by Takeda,34 who showed using high-resolution transmission electron microscopy that these defects are comprised of ͗110͘-oriented interstitial chains aligned in the ͕113͖ habit plane.…”

Section: A Brief Overview Of Observed Self-interstitial Cluster Morphmentioning

confidence: 99%

Detailed microscopic analysis of self-interstitial aggregation in silicon. I. Direct molecular dynamics simulations of aggregation

Kapur

Sinno

2010

Phys. Rev. B

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A comprehensive atomistic study of self-interstitial aggregation in crystalline silicon is presented. Here, largescale parallel molecular dynamics simulations are used to generate time-dependent views into the selfinterstitial clustering process, which is important during post-implant damage annealing. The effects of temperature and pressure on the aggregation process are studied in detail and found to generate a variety of qualitatively different interstitial cluster morphologies and growth behavior. In particular, it is found that the self-interstitial aggregation process is strongly affected by hydrostatic pressure. {111}-oriented planar defects are found to be dominant under stress-free or compressive conditions while {113} rodlike and planar defects are preferred under tensile conditions. Moreover, the aggregation pathways for forming the different types of planar defect structures are found to be qualitatively different. In each case, the various cluster morphologies generated in the simulations are found to be in excellent agreement with structures previously predicted from electronic-structure calculations and observed experimentally by electron microscopy. Multiple empirical interatomic potential models were employed and found to generally provide similar results leading to a fairly consistent picture of self-interstitial aggregation. In a companion article, a detailed thermodynamic analysis of various cluster configurations is employed to probe the mechanistic origins of these observations. A comprehensive atomistic study of self-interstitial aggregation in crystalline silicon is presented. Here, large-scale parallel molecular dynamics simulations are used to generate time-dependent views into the selfinterstitial clustering process, which is important during post-implant damage annealing. The effects of temperature and pressure on the aggregation process are studied in detail and found to generate a variety of qualitatively different interstitial cluster morphologies and growth behavior. In particular, it is found that the self-interstitial aggregation process is strongly affected by hydrostatic pressure. ͕111͖-oriented planar defects are found to be dominant under stress-free or compressive conditions while ͕113͖ rodlike and planar defects are preferred under tensile conditions. Moreover, the aggregation pathways for forming the different types of planar defect structures are found to be qualitatively different. In each case, the various cluster morphologies generated in the simulations are found to be in excellent agreement with structures previously predicted from electronic-structure calculations and observed experimentally by electron microscopy. Multiple empirical interatomic potential models were employed and found to generally provide similar results leading to a fairly consistent picture of self-interstitial aggregation. In a companion article, a detailed thermodynamic analysis of various cluster configurations is employed to probe the mechanistic origins of these observations. Discip...

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Extended Defects Formation in Si Crystals by Clustering of Intrinsic Point Defects Studied by in-situ Electron Irradiation in an HREM

Cited by 43 publications

References 17 publications

The Mechanism of {113} Defect Formation in Silicon: Clustering of Interstitial–Vacancy Pairs Studied by In Situ High-Resolution Electron Microscope Irradiation

The Mechanism of {113} Defect Formation in Silicon: Clustering of Interstitial–Vacancy Pairs Studied by In Situ High-Resolution Electron Microscope Irradiation

Relative stability of extended interstitial defects in silicon: First-principles calculations

Detailed microscopic analysis of self-interstitial aggregation in silicon. I. Direct molecular dynamics simulations of aggregation

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