Gettering mechanism of transition metals in silicon calculated from first principles

Matsukawa, Kanji; Hattori, Nobusuke; Maegawa, Satoru; Shirai, Katsuhiko; Katayama‐Yoshida, Hiroshi

doi:10.1016/j.physb.2005.12.059

Cited by 9 publications

(6 citation statements)

References 10 publications

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“…For e-beam irradiation effects in Au NPs, phonon softening induced by positive curvature effects in the shell structure can facilitate the e-beam to activate Au atomic displacements via d 10 -to-d 9 type electronic excitations. The tetragonal d 9 systems (Cu(II) and Au(II)) with elongated bonds in z-axis direction are expected to undergo Jahn−Teller distortions [41][42][43][44]. As compared with Cu, d-orbital splitting is much more probable in Au.…”

Section: E-beam Activated Soft Modes (Ultrafast Lattice Instability)mentioning

confidence: 99%

Multi-walled carbon nanotube structural instability with/without metal nanoparticles under electron beam irradiation

Khan

Huang

2017

New J. Phys.

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The structural transformation of multi-walled carbon nanotubes (MWCNT) under electron beam (ebeam) irradiation at room temperature is studied, with respect to a novel passivation effect due to gold nanoparticles (Au NPs). MWCNT structural evolution induced by energetic e-beam irradiation leads to faster shrinkage, as revealed via in situ transmission electron microscopy, while MWCNT surface modification with Au NPs (Au-MWCNT) slows down the shrinkage by impeding the structural evolution process for a prolonged time under the same irradiation conditions. The new relationship between MWCNT and Au-MWCNT shrinking radii and irradiation time illustrates that the MWCNT shrinkage rate is faster than either theoretical predictions or the same process in Au-MWCNTs. As compared with the outer surface energy (positive curvature), the inner surface energy (negative curvature) of the MWCNT contributes more to the athermal evaporation of tube wall atoms, leading to structural instability and shrinkage under e-beam irradiation. Conversely, Au NPs possess only outer surface energy (positive curvature) compared with the MWCNT. Their presence on MWCNT surfaces retards the dynamics of MWCNT structural evolution by slowing down the evaporation process of carbon atoms, thus restricting Au-MWCNT shrinkage. Au NP interaction and growth evolves athermally on MWCNT surfaces, exhibits increase in their size, and indicates the association of this mechanism with the coalescence induced by e-beam activated electronic excitations. Despite their growth, Au NPs show extreme structural stability, and remain crystalline under prolonged irradiation. It is proposed that the surface energy of MWCNTs and Au NPs, together with e-beam activated soft modes or lattice instability effects, predominantly govern all the above varieties of structural evolution.

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Section: E-beam Activated Soft Modes (Ultrafast Lattice Instability)mentioning

confidence: 99%

Multi-walled carbon nanotube structural instability with/without metal nanoparticles under electron beam irradiation

Khan

Huang

2017

New J. Phys.

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“…The atom configurations and binding energy E b between Cu and complexes are shown in Fig 1. 0.04 2.10 0.69 [5], and those of O with Cu (0.16eV) [3].Furthermore, we found that the binding energy of BO complexes with Cu are higher with increasing oxygen atoms. Figure 1 shows the stable atom configuration and binding energy E b between Cu and complexes.…”

Section: Ecs Transactions 16 (6) 267-272 (2008)mentioning

confidence: 69%

An Investigation of Material Design for Gettering

Matsukawa

Shirai²,

Katayama‐Yoshida³

2008

ECS Trans.

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We have demonstrated the feasibility of the FirstPrinciples calculation method to make predictions for designing new gettering centers. We have evaluated the possibility of gettering centers for Cu using stable complexes of light elements such as C, B, O and N. It was found that the molecular complex made by B s O 2i and B s N i O 2i serve as the leading gettering centers for Cu atoms. We have used the First-Principles method for the study of gettering and also to design efficient gettering materials. The First-Principles calculations method has also pointed out that these gettering materials can be applied for the gettering of Cu

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“…Boron, which is used as a dopant in p-Si, forms weak copper-boron pairs with a binding energy of 0.57 eV and is responsible for partial gettering of Cu. 20,31,32 Therefore, even wafers in group A showed gettering efficiencies of as high as 46%, although no BMDs were produced in them. Wafers in group B showed significantly higher gettering efficiencies of 70-96%, depending on the BMD densities, due to BMDs generated during the two-step pretreatment.…”

Section: H914mentioning

confidence: 97%

Quantitative Evaluation of Gettering Efficiencies Below 1×10[sup 12] Atoms∕cm[sup 3] in p-Type Silicon Using a [sup 65]Cu Tracer

Kim

Lee²,

Kang³

et al. 2008

J. Electrochem. Soc.

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Gettering efficiencies of copper, whose bulk concentrations are lower than 1 ϫ 10 12 atoms/cm 3 in p-type silicon, have been evaluated quantitatively and the results are reported. Bulk copper introduced by intentional spiking and subsequent heat-treatment was shown to be gettered by bulk microdefects ͑BMDs͒, which had been introduced by heat-treatment prior to intentional contamination using a 65 Cu isotope tracer as a probe. For evaluation of gettering efficiencies, we found the trace analysis of the 65 Cu isotope to be critical and, thus, developed a procedure for trace analysis of bulk copper in the silicon bulk by modifying the published analytical technique, which allowed gettering efficiencies to be quantitatively evaluated for copper levels of below 10 12 atoms/cm 3 . We also describe a few other parameters important to the evaluation of gettering efficiencies, including outdiffusion of copper through the silicon matrix, formation of BMDs, and low-temperature out-diffusion.

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Gettering mechanism of transition metals in silicon calculated from first principles

Cited by 9 publications

References 10 publications

Multi-walled carbon nanotube structural instability with/without metal nanoparticles under electron beam irradiation

Multi-walled carbon nanotube structural instability with/without metal nanoparticles under electron beam irradiation

An Investigation of Material Design for Gettering

Quantitative Evaluation of Gettering Efficiencies Below 1×10[sup 12] Atoms∕cm[sup 3] in p-Type Silicon Using a [sup 65]Cu Tracer

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