Self-Interstitial Clustering in Crystalline Silicon

Arai, Norio; Takeda, Seiji; Kohyama, Masanori

doi:10.1103/physrevlett.78.4265

Cited by 127 publications

(84 citation statements)

References 20 publications

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“…Further investigations are underway. The structure proposed by Takeda et al [6] for I 4 was found to be stable and its optimised structure agrees with that calculated using tight-binding methods.…”

Section: Discussionsupporting

confidence: 75%

“…3). The energy of this structure was compared with that of a modified Takeda I 4 structure [6]. One atom was removed from this I 4 defect and the resultant structure was relaxed.…”

Section: The Neutral Tri-interstitial: Imentioning

confidence: 99%

“…A model has also been proposed for a quadra-interstitial defect [6]. Tight-binding calculations show that four self-interstitials undergo a reconstruction resulting in fully coordinated defect, giving rise to an electrically and magnetically inactive centre.…”

Section: Introductionmentioning

confidence: 99%

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Self-interstitial clusters in silicon

Jones

Eberlein

Pinho

et al. 2002

Nuclear Instruments and Methods in Physics Research Section B:

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Section: Discussionsupporting

confidence: 75%

“…3). The energy of this structure was compared with that of a modified Takeda I 4 structure [6]. One atom was removed from this I 4 defect and the resultant structure was relaxed.…”

Section: The Neutral Tri-interstitial: Imentioning

confidence: 99%

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Self-interstitial clusters in silicon

Jones

Eberlein

Pinho

et al. 2002

Nuclear Instruments and Methods in Physics Research Section B:

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“…Previously reported analyses of self-interstitial cluster thermodynamics generally have focused on cluster energetics at zero temperature. [4][5][6][14][15][16][17][18][19][20][21][22] These studies have employed a broad range of theory to describe interatomic interactions, ranging from empirical potentials, 4,14,15 to tight binding, [16][17][18] to electronic density-functional theory ͑DFT͒. 5,6,[20][21][22][23] While there are some discrepancies between the various studies regarding the precise values and ordering of the predicted formation energies, some general conclusions can be drawn.…”

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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“…In contrast, Lopez et al did not find enough evidences to associate I 3 -I to the W line due to its high formation energy and the bad agreement of its donor level with the photon energy of the W line [15,16]. With respect to the X line, Carvalho et al suggested the tetra-interstitial Si cluster configuration proposed by Arai et al as X PL center, despite that its donor level did not agree with experimental values, and there were some discrepancies of the calculated LVMs with experiments [17]. Thus, the atomistic configurations of the W and X PL centers in c-Si remain unclear [18].…”

Section: Introductionmentioning

confidence: 97%

Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

Santos¹,

Aboy²,

López³

et al. 2016

J. Phys. D: Appl. Phys.

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Abstract.We have used atomistic simulations to identify and characterize interstitial defect cluster configurations candidates to W and X photoluminescence centers in crystalline Si. The configurational landscape of small self-interstitial defect clusters has been explored through nanosecond annealing and implantation recoil simulations using classical molecular dynamics. Among the large collection of defect configurations obtained, we have selected those defects with the trigonal symmetry of the W center, and the tetrahedral and tetragonal symmetry of the X center. These defect configurations have been characterized using ab initio simulations in terms of their donor levels, their local vibrational modes, the defect induced modifications of the electronic band structure, and the transition amplitudes at band edges. We have found that the so called I 3 -V is the most likely candidate for W PL center. It has a donor level and local vibrational modes in better agreement with experiments, a lower formation energy, and stronger transition amplitudes than the so called I 3 -I, which was previously proposed as W center. With respect to defect candidates to X PL center, our calculations have shown that none of analyzed defect candidates match all of the experimental characteristics of the X center. Although the Arai tetra-interstitial configuration previously proposed as X center cannot be excluded, the other defect candidates to X center found, I 3 -C and I 3 -X, cannot either being discarded.

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Self-Interstitial Clustering in Crystalline Silicon

Cited by 127 publications

References 20 publications

Self-interstitial clusters in silicon

Self-interstitial clusters in silicon

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

Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

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