Size-distribution and annealing behavior of end-of-range dislocation loops in silicon-implanted silicon

Pan, Guangdong; Tu, King‐Ning; Prussin, A.

doi:10.1063/1.364099

Cited by 57 publications

(43 citation statements)

References 18 publications

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“…Both of these results are consistent with the experimental observation that self-interstitial clusters eventually tend to coarsen into FDLs and then PDLs under most anneal-ing conditions. 3,[24][25][26][27][28][29] On the other hand, the absence of ͕100͖ planar defects in silicon wafer annealing experiments cannot be explained on the basis of simple energetics as these are found to possess formation energies that are very similar to the various configurations of ͕113͖ defects. For example, Goss 5 employed DFT within the local density approximation to compute the formation energies of infinite ͕100͖ and ͕113͖ defects, and found that the ͕100͖ defect was in fact slightly favored over the ͕113͖.…”

Section: Formation Thermodynamics For Self-interstitial Clusters-prevmentioning

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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Section: Formation Thermodynamics For Self-interstitial Clusters-prevmentioning

confidence: 99%

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

2010

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“…28,31,36 The most common ͕111͖ planar defects observed in implanted silicon are the Frank partial dislocation loops ͑FDL͒ and the perfect dislocation loops ͑PDL͒. [19][20][21] Both planar defects are surrounded by dislocation loops while the Frank partials also include a stacking-fault comprised of two additional ͑111͒ planes of atoms. Under TEM, these defects often appear as either filled ͑Frank partial͒ or open ͑perfect͒ ovalshaped structures.…”

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

confidence: 99%

“…Evidence for this type of coarsening behavior has in fact been observed in previous experiments. 20 Generally, the shape of the displacement field around a circular dislocation loop is strongly influenced by the orientation of the Burgers vector. 57,58 For both the FDL and PDL defects, the Burgers vectors have significant components normal to the plane of the loop; these are a / 3͗111͘ ͑i.e., pure edge dislocation͒ and a / 2͗110͘, respectively, where a is the lattice parameter.…”

Section: Direct MD Simulation Of Self-interstitial Aggregation-ementioning

confidence: 99%

“…In particular, it has been challenging to connect quantitatively the implantation and annealing conditions to the observed morphologies, several of which may be present simultaneously. 4,5,7,9,[19][20][21][22][23][24] As a result, there have been numerous studies aimed at experimentally and computationally characterizing the structure, thermodynamics, and dynamical evolution of self-interstitial clusters in crystalline silicon.…”

Section: Introductionmentioning

confidence: 99%

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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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“…This evolution model is consistent with the observed thermal evolution of varying defect structure with the temperature and the duration of annealing. 2,[15][16][17][18][19] …”

Section: Implications For Growthmentioning

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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Size-distribution and annealing behavior of end-of-range dislocation loops in silicon-implanted silicon

Cited by 57 publications

References 18 publications

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

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

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

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

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