Structure analysis of defects in nanometer space inside a crystal: Creation and agglomeration of point defects in Si and Ge revealed by high-resolution electron microscopy

Takeda, Seiji

doi:10.1002/(sici)1097-0029(19980215)40:4<313::aid-jemt6>3.0.co;2-s

Cited by 17 publications

(14 citation statements)

References 81 publications

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“…Both of these configurations are comprised of a single row of interstitials aligned in the ͕110͖ direction and are in fact LIDs that have not yet fully reconstructed. 51 In other words, structures ͑iv͒ and ͑v͒ are building blocks for planar ͕113͖ defects. Configuration ͑v͒ is higher in energy due to rearrangement in the atomic position surrounding the interstitial row but is otherwise essentially the same structure as ͑iv͒.…”

Section: B Effect Of Hydrostatic Pressure On the Thermodynamics Of Smentioning

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: B Effect Of Hydrostatic Pressure On the Thermodynamics Of Smentioning

confidence: 99%

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

2010

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“…Due to its technological relevance for the fabrication of Si devices, self-interstitial clustering in silicon after ion implantation has attracted much attention over the last decades [1][2][3]. It is well known that, apart from the dopant atoms, ion implantation injects self-interstitials in the lattice above equilibrium conditions.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the early stages of self-interstitial clustering in silicon

Marqués

Aboy

Ruiz

et al. 2016

Materials Science in Semiconductor Processing

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We have studied the early stages of self-interstitial clustering in silicon using molecular dynamics simulation techniques. We have generated silicon samples of over 200000 atoms where we introduced a 0.5% extra concentration of self-interstitials. Then samples were annealed at several temperatures. During the simulations we observed the formation of interstitial clusters with different atomic structures, ranging from spherical and amorphous-like clusters, to highly ordered extended configurations such as (110) chains, {111} rod-like defects and dislocation loops, and {100} planar defects. This last type of defects, while common in germanium, have not been observed in silicon until very recently, in ultra-fast laser annealing experiments. The particular morphology of formed interstitial clusters is found to be related to the annealing temperature, as it is observed in the experiments. From the molecular dynamics simulations we have analyzed the atomic mechanisms leading to the formation and growth of interstitial clusters, with special attention to the newly found {100} planar defects.

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“…This structure is a precursor to the ͑110͒-oriented interstitial chains that lead to the formation of ͕113͖ defects. 67 An example of the latter is shown in Fig. 6͑f͒, which shows how three of the interstitial chains shown in Fig.…”

Section: Detailed Microscopic… I Direct Molecular… Physical Reviewmentioning

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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Structure analysis of defects in nanometer space inside a crystal: Creation and agglomeration of point defects in Si and Ge revealed by high-resolution electron microscopy

Cited by 17 publications

References 81 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

Molecular dynamics simulation of the early stages of self-interstitial clustering in silicon

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

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