Extended defects in diamond: The interstitial platelet

Goss, J. P.; Coomer, B.J.; Jones, R.; Fall, C. J.; Briddon, P.R.; Öberg, Sven

doi:10.1103/physrevb.67.165208

Cited by 95 publications

(103 citation statements)

References 68 publications

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“…Moreover, ͕100͖ platelets are common in germanium 11 and carbon. 12,13 In aggregate, our results appear be in good agreement with many trends found in implantation experiments but also suggest that self-interstitial clustering may be somewhat complicated by the presence of multiple possible aggregation pathways that depend on both temperature and stress.…”

Section: Introductionsupporting

confidence: 78%

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: Introductionsupporting

confidence: 78%

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

2010

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“…A band at this wavenumber has been theoretically predicted to originate from the NsV pair. 38 A very weak band at 646 cm -1 may also be related to the latter defect. 38 Moreover, a pair of bands at 725 and 778 cm -1 observed here can be tentatively attributed to the N2V defect.…”

Section: Resultsmentioning

confidence: 99%

“…31,36,[38][39][40]43,44 Indeed, N pairs with a V to form N-V complexes as has been determined through positron annihilation spectroscopy studies in N implanted Si. 43 Oxygen precipitation studies in N-doped Si have concluded that NV pairs function as precipitate nuclei 45 in agreement with first principles thermodynamic calculations, 40 which have verified the stability of NV defects.…”

Section: Introductionmentioning

confidence: 99%

“…36 The dominant state of N in Si has been found to be the N interstitial pair (N2), both experimentally (IR and channeling experiments) and theoretically. 33,[37][38][39] The main reasons that N2 is the dominant form, as compared to Ns, are chemical and geometrical. 40 Recent density functional theory (DFT) calculations by Zhu et al 41 showed that Ni has a low activation energy for diffusion (0.3 eV) and this implies that Ni can easily diffuse even at room temperature and can therefore combine with a vacancy to form Ns or with a Ni atom to form a N2 defect.…”

Section: Introductionmentioning

confidence: 99%

“…39,46,47 On the other hand, N is expected to react with SiI, and the formation of a (Ni)2SiI defect has been studied theoretically. 38 Nitrogen also interacts with other impurities including oxygen. 32 As a result, when N is present in the Si lattice, it is expected to affect the various reactions that take place upon material processing as thermal treatments, irradiation, etc.…”

Section: Introductionmentioning

confidence: 99%

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