First-principles study on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>clusters in Si

Yamauchi, Jun; Aoki, Naofumi; Mizushima, Ichiro

doi:10.1103/physrevb.55.r10245

Cited by 40 publications

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“…Larger clusters which could support this suggestion are becoming less feasible because of an exceeding number of degrees of freedom. However, we studied two possible border cases for the two mechanisms: One is a B icosahedron, B 12 I ¼ 7 , embedded into Si, which has been suggested before [21]. There, we find because of the nearly perfect bonding and small strain, a very low energy state with an extremely high binding energy of 3.5 eV per I.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

“…We examined a number of BICs B n I m with n; m 4, as well as B 12 I 7 , which has been studied theoretically in the past without presenting formation energy values [21], and single B atoms in f311g defects. As pointed out before [16], it is not clear in advance which final atomic arrangement the different clusters will assume in the global-minimum structure.…”

Section: Methodsmentioning

confidence: 99%

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First-Principles Modeling of Boron Clustering in Silicon

Windl

Masquelier

2001

phys. stat. sol. (b)

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We present results of ab initio calculations for the structure and energetics of boron-interstitial clusters in Si and a respective continuum model for the nucleation, growth, and dissolution of such clusters. The structure of the clusters and their possible relationship to boron precipitates and interstitial-cluster formation are discussed. Our continuum model suggests that inclusion of the fractional activation of charged clusters into the overall carrier count can make a substantial difference, if a sample contains a large fraction of B clustered in B 3 I À clusters, which might present a way to probe these clusters experimentally.

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Section: Ab Initio Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

First-Principles Modeling of Boron Clustering in Silicon

Windl

Masquelier

2001

phys. stat. sol. (b)

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“…The other case is a B icosahedron, B 12 I = 7 ( Fig. 13(c)), embedded into Si, which has been studied theoretically before [42]. This might be considered as the logical conclusion of sub-microscopic BICs as we will argue in the following from a look at the phase diagram of the Si-B system (Fig.…”

Section: The Structure Of Boron Clusters With Three or More Interstitmentioning

confidence: 96%

Theoretical Study of Boron Clustering in Silicon

Windl

2005

J Comput Electron

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Ion implantation is the method of choice to introduce dopants such as boron into silicon. Thermal anneals are used to heal the implant damage as well as to activate the dopant electrically. The implant-anneal cycle causes transient enhanced diffusion (TED) of boron and clustering of boron atoms at concentrations far below the solubility limit. The formation of these small immobile boron-interstitial clusters (BICs) causes the deactivation of boron. In this work, we use density-functional theory calculations to study the boron clustering process in Si. We determine the minimum-energy structures of these clusters at different sizes embedded in bulk Si and calculate the energy and charge state of each cluster within density-functional theory. Special care is taken with regard to structural minimization, charge state effects and energy corrections. In contrast to previous work, we argue that substitutionalboron clusters as defined previously are meaningless due to the high repulsive energy of nearest-neighbor boron atoms. We compare the larger clusters to the phase of precipitates at higher boron concentrations, Si 1.8 B 5.2 , and suggest the boron icosahedron as logical final BIC before the formation of more macroscopic precipitates in the absence of kinetic constraints. We also describe in detail the implementation of our ab-initio results into a continuum model, which we have used in previous work to simulate diffusion and deactivation of boron.

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“…From the observation of the trapping of interstitials by these precipitates, it has been concluded that they consist of B-I clusters (BICs). In order to study the formation mechanism of BICs, we have studied a number of BICs B n I m with n, m < 4, as well as B 12 I 7 (which has been studied theoretically before without presenting formation energy values [59]) and single B atoms in {3 1 1} defects [10]. Fig.…”

Section: Boron Deactivation In Siliconmentioning

confidence: 99%

Ab initio assisted process modeling for Si-based nanoelectronic devices

Windl

2005

Materials Science and Engineering: B

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First-principles study onB12clusters in Si

Cited by 40 publications

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First-Principles Modeling of Boron Clustering in Silicon

First-Principles Modeling of Boron Clustering in Silicon

Theoretical Study of Boron Clustering in Silicon

Ab initio assisted process modeling for Si-based nanoelectronic devices

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