Structure and stability of small compact self-interstitial clusters in crystalline silicon

Lee, Sangheon; Hwang, Gyeong S.

doi:10.1103/physrevb.77.085210

Cited by 38 publications

(49 citation statements)

References 45 publications

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“…There are also a few small agglomerates of tetra-Is with 8, 12, 16 Is and so on [11], which precisely coincide with the local minima observed in Fig. 1.…”

supporting

confidence: 79%

“…Particularly in Si, there has been substantial experimental [2][3][4][5][6][7] and theoretical [8][9][10][11][12][13][14] work aimed at unraveling both the structure and properties of defects and their interaction with dopants. It is now well accepted that ion implantation generates a large self-interstitial (I) supersaturation, and that Is tend to aggregate in defect clusters that follow an Ostwald ripening (OR) process driven by the reduction of defect formation energies [8].…”

mentioning

confidence: 99%

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Ultrafast Generation of Unconventional{001}Loops in Si

et al. 2017

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Ultrafast laser annealing of ion implanted Si has led to thermodynamically unexpected large {001} self-interstitial loops, and the failure of Ostwald ripening models for describing self-interstitial cluster growth. We have carried out molecular dynamics simulations in combination with focused experiments in order to demonstrate that at temperatures close to the melting point, self-interstitial rich Si is driven into dense liquidlike droplets that are highly mobile within the solid crystalline Si matrix. These liquid droplets grow by a coalescence mechanism and eventually transform into {001} loops through a liquid-to-solid phase transition in the nanosecond time scale.

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“…There are also a few small agglomerates of tetra-Is with 8, 12, 16 Is and so on [11], which precisely coincide with the local minima observed in Fig. 1.…”

supporting

confidence: 79%

mentioning

confidence: 99%

Ultrafast Generation of Unconventional{001}Loops in Si

et al. 2017

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“…Comparing the formation energies of small, compact clusters to DFT estimates in Ref. 7 further demonstrate that these empirical potentials are able to at least qualitatively capture much of the general picture associated with self-interstitial clustering, if not the precise thermodynamic properties.…”

Section: B Higher Temperatures With No Compressionmentioning

confidence: 99%

“…The various predicted structures were found to be in excellent structural agreement with microscopy observations and electronic-structure calculations. [2][3][4][5][6][7] Overall, the three different potentials employed, namely, the environment-dependent interatomic potential ͑EDIP͒, 8 Tersoff, 9 and Stillinger-Weber ͑SW͒, 10 all predicted consistent overall trends, leading to a qualitatively coherent picture for some aspects of selfinterstitial clustering in silicon. In particular, it was found that cluster morphology is sensitively dependent on both the temperature and stress within the lattice.…”

Section: Introductionmentioning

confidence: 99%

Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

2010

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We analyze results generated by large-scale molecular-dynamics simulations of self-interstitial clusters in crystalline silicon using a recently developed computational method for probing the thermodynamics of defects in solids. In this approach, the potential-energy landscape is sampled with lengthy moleculardynamics simulations and repeated energy minimizations in order to build distribution functions that quantitatively describe the formation thermodynamics of a particular defect cluster. Using this method, a comprehensive picture for interstitial aggregation is proposed. In particular, we find that both vibrational and configuration entropic factors play important roles in determining self-interstitial cluster morphology. In addition to the expected role of temperature, we also find that applied (hydrostatic) pressure and the commensurate lattice strain greatly influence the resulting aggregation pathways. Interestingly, the effect of pressure appears to manifest not by altering the thermodynamics of individual defect configurations but rather by changing the overall energy landscape associated with the defect. These effects appear to be general and are predicted using multiple, well-tested, empirical interatomic potentials for silicon. Our results suggest that internal stress environments within a silicon wafer (e.g., created by ion implantation) could have profound effects on the observed selfinterstitial cluster morphology. We analyze results generated by large-scale molecular-dynamics simulations of self-interstitial clusters in crystalline silicon using a recently developed computational method for probing the thermodynamics of defects in solids. In this approach, the potential-energy landscape is sampled with lengthy molecular-dynamics simulations and repeated energy minimizations in order to build distribution functions that quantitatively describe the formation thermodynamics of a particular defect cluster. Using this method, a comprehensive picture for interstitial aggregation is proposed. In particular, we find that both vibrational and configuration entropic factors play important roles in determining self-interstitial cluster morphology. In addition to the expected role of temperature, we also find that applied ͑hydrostatic͒ pressure and the commensurate lattice strain greatly influence the resulting aggregation pathways. Interestingly, the effect of pressure appears to manifest not by altering the thermodynamics of individual defect configurations but rather by changing the overall energy landscape associated with the defect. These effects appear to be general and are predicted using multiple, well-tested, empirical interatomic potentials for silicon. Our results suggest that internal stress environments within a silicon wafer ͑e.g., created by ion implantation͒ could have profound effects on the observed selfinterstitial cluster morphology. Disciplines Biochemical and Biomolecular Engineering | Chemical Engineering | Engineering

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“…[10][11][12][13][14] The calculated energy hierarchy and the interstitial densities in Table I imply that for extended defects, rodlike ͕311͖ defects are initially favored. If the reaction barrier is not too high and the temperature is high enough to thermally activate the transformation, rodlike defects can evolve into Frank loops that are more stable and compact for a large number of interstitials.…”

Section: Implications For Growthmentioning

confidence: 94%

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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Structure and stability of small compact self-interstitial clusters in crystalline silicon

Cited by 38 publications

References 45 publications

Ultrafast Generation of Unconventional{001}Loops in Si

Ultrafast Generation of Unconventional{001}Loops in Si

Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

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

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