Erratum: “<i>Ab initio</i> modeling of boron clustering in silicon” [Appl. Phys. Lett. <b>77</b>, 2018 (2000)]

Li, Xiangyang; Windl, Wolfgang; Masquelier, Michael P.

doi:10.1063/1.1332097

Cited by 31 publications

(50 citation statements)

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“…This is consistent with a recent LDA calculation which leads to a binding energy of 1.9 eV between (B s I) ϩ and I. [7][8] We also identified a stable neutral B s I 3 structure ͓Fig. 1͑c͔͒ that appears quite different from the BI 3 ϩ configuration reported recently by Liu et al [7][8] Two Si lattice atoms ͑close to the B atom͒ are significantly displaced from their original position, allowing all bonds to be well reconstructed with appropriate bond lengths.…”

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confidence: 91%

“…It is widely believed that, in ultrashallow junction formation by ultralow energy ion implantation, the main sources for free interstitials during postimplantation annealing are small interstitial clusters and boron-interstitial complexes 3-6 along with extended ͕311͖ defects. The formation of boron-interstitial complexes have been extensively studied using first principles calculations, 7,8 also supported by recent experiments. 9 However, little is known about the role of single B atoms in the growth of small interstitial clusters.…”

mentioning

confidence: 97%

“…10 These results showed that the small interstitial clusters did not contain large numbers of B atoms even in a B doped layer ͑where B concentration was not high enough to induce B clustering͒. This was surprising because recent ab initio calculations 7,8 suggested that Si interstitials interact very strongly with substitutional B to form stable B s I, B s I 2 , and B s I 3 complexes with large thermal stability comparable to that of small interstitial clusters. 7,8 In order to provide a basis for understanding the formation of interstitial clusters in the presence of B, we have carried out ͑i͒ first-principles quantum mechanics calculations on the structures and energetics of small interstitial clusters with and without a single B atom and ͑ii͒ kinetic model based simulations on boron-interstitial concentration variations.…”

mentioning

confidence: 99%

“…This was surprising because recent ab initio calculations 7,8 suggested that Si interstitials interact very strongly with substitutional B to form stable B s I, B s I 2 , and B s I 3 complexes with large thermal stability comparable to that of small interstitial clusters. 7,8 In order to provide a basis for understanding the formation of interstitial clusters in the presence of B, we have carried out ͑i͒ first-principles quantum mechanics calculations on the structures and energetics of small interstitial clusters with and without a single B atom and ͑ii͒ kinetic model based simulations on boron-interstitial concentration variations.These results suggest that B can catalyze the growth of small Si interstitial clusters.Our first principles calculations are based on densityfunctional theory ͑DFT͒ within the local spin density approximation ͑LSDA͒, as implemented in the CPMD V3.3 package. 11 We used a nonlocal, norm-conserving pseudopotential 12 and a plane-wave cutoff energy of 20 Ry.…”

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confidence: 99%

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Catalytic role of boron atoms in self-interstitial clustering in Si

Hwang

Goddard

2003

Applied Physics Letters

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Using density functional theory ͑DFT͒ calculations and kinetic simulations, we have investigated the influence of boron atoms on self-interstitial clustering in Si. From DFT calculations of neutral interstitial clusters with a single B atom ͑B s I n , nр4͒, we find that the binding of B ͑B s I n →I nϪ1 ϩB s I) becomes substantially weaker than that of an interstitial ͑B s I n →B s I nϪ1 ϩI) when nу4. This implies boron can be liberated while leaving an interstitial cluster behind. Our kinetic simulations including the boron liberation explain well experimental observations reported by J. L. Continued scaling of Si devices below 0.1 m requires formation of ultrashallow junctions to avoid short-channel effects. 1 Ultralow-energy ion beams are currently most widely used to introduce dopants into the Si substrate. Generally this must be followed by high-temperature thermal annealing to eliminate substrate damage generated by energetic ion bombardment and to electrically activate the injected dopants. During the implantation and annealing, the dopant atoms exhibit transient enhanced diffusion ͑TED͒. This is a particularly serious problem for boron ͑a major p-type dopant͒, which exhibits large TED. The consequent doping profile spreading imposes a great difficulty in forming ultrashallow pn junctions in deep submicron device structures.It is now well understood that excess Si self-interstitials generated during implantation are mainly responsible for the B TED. Due to large mobility even at room temperature, 2 single interstitials can diffuse and annihilate at the surface. Therefore, at the onset of annealing most interstitials are likely to remain in the form of clusters. It is widely believed that, in ultrashallow junction formation by ultralow energy ion implantation, the main sources for free interstitials during postimplantation annealing are small interstitial clusters and boron-interstitial complexes 3-6 along with extended ͕311͖ defects. The formation of boron-interstitial complexes have been extensively studied using first principles calculations, 7,8 also supported by recent experiments. 9 However, little is known about the role of single B atoms in the growth of small interstitial clusters.Deep level transient spectroscopy recently provided direct evidence for the existence of small Si interstitial clusters. 10 These results showed that the small interstitial clusters did not contain large numbers of B atoms even in a B doped layer ͑where B concentration was not high enough to induce B clustering͒. This was surprising because recent ab initio calculations 7,8 suggested that Si interstitials interact very strongly with substitutional B to form stable B s I, B s I 2 , and B s I 3 complexes with large thermal stability comparable to that of small interstitial clusters. 7,8 In order to provide a basis for understanding the formation of interstitial clusters in the presence of B, we have carried out ͑i͒ first-principles quantum mechanics calculations on the structures and energetics of small interstitial cluster...

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confidence: 91%

mentioning

confidence: 97%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Catalytic role of boron atoms in self-interstitial clustering in Si

Hwang

Goddard

2003

Applied Physics Letters

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“…80 Several studies approached the phenomenon of B-I clustering in crystalline Si from a theoretical point of view, calculating the formation energy and structure of each plausible B-I cluster, the energetically favored B:Si stoichiometry, the possible pathways for BIC growth and dissolution and the interactions with I-type defects. [81][82][83][84][85][86][87][88][89] Most calculations provide such properties for small sized BICs (typically less than 10 atoms) and for a fixed structure or composition, while it cannot be excluded that an ensemble of different BICs size occurs in facts. Here, a major focus will be given on the experimental results on BIC sizes and dissolution barriers, which can be implemented for a viable simulation of the B diffusion process.…”

Section: B-i Clusters Formation and Dissolutionmentioning

confidence: 99%

Mechanisms of boron diffusion in silicon and germanium

Mirabella

Salvador

Napolitani

et al. 2013

Journal of Applied Physics

104

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B migration in Si and Ge matrices raised a vast attention because of its inﬂuence on the production of conﬁned, highly p-doped regions, as required by the miniaturization trend. In this scenario, the diffusion of B atoms can take place under severe conditions, often concomitant, such as very large concentration gradients, non-equilibrium point defect density, amorphous-crystalline transition, extrinsic doping level, co-doping, B clusters formation and dissolution, ultra-short high-temperature annealing. In this paper, we review a large amount of experimental work and present our current understanding of the B diffusion mechanism, disentangling concomitant effects and describing the underlying physics. Whatever the matrix, B migration in amorphous (a-) or crystalline (c-) Si, or c-Ge is revealed to be an indirect process, activated by point defects of the hosting medium. In a-Si in the 450-650 C range, B diffusivity is 5 orders of magnitude higher than in c-Si, with a transient longer than the typical amorphous relaxation time. A quick B precipitation is also evidenced for concentrations larger than 2 x10^20 B/cm3. B migration in a-Si occurs with the creation of a metastable mobile B, jumping between adjacent sites, stimulated by dangling bonds of a-Si whose density is enhanced by B itself (larger B density causes higher B diffusivity). Similar activation energies for migration of B atoms (3.0 eV) and of dangling bonds (2.6 eV) have been extracted. In c-Si, B diffusion is largely affected by the Fermi level position, occurring through the interaction between the negatively charged substitutional B and a self-interstitial (I) in the neutral or doubly positively charged state, if under intrinsic or extrinsic (p-type doping) conditions, respectively. After charge exchanges, the migrating, uncharged BI pair is formed. Under high n-type doping conditions, B diffusion occurs also through the negatively charged BI pair, even if the migration is depressed by Coulomb pairing with n-type dopants. The interplay between B clustering and migration is also modeled, since B diffusion is greatly affected by precipitation. Small (below 1 nm) and relatively large (5-10 nm in size) BI clusters have been identiﬁed with different energy barriers for thermal dissolution (3.6 or 4.8 eV, respectively). In c-Ge, B motion is by far less evident than in c-Si, even if the migration mechanism is revealed to be similarly assisted by Is. If Is density is increased well above the equilibrium (as during ion irradiation), B diffusion occurs up to quite large extents and also at relatively low temperatures, disclosing the underlying mechanism. The lower B diffusivity and the larger activation barrier (4.65 eV, rather than 3.45 eV in c-Si) can be explained by the intrinsic shortage of Is in Ge and by their large formation energy. B diffusion can be strongly enhanced with a proper point defect engineering, as achieved with embedded GeO2 nanoclusters, causing at 650 °C a large Is supersaturation. These aspects of B diffusion are presented and discus...

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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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Erratum: “Ab initio modeling of boron clustering in silicon” [Appl. Phys. Lett. 77, 2018 (2000)]

Cited by 31 publications

References 0 publications

Catalytic role of boron atoms in self-interstitial clustering in Si

Catalytic role of boron atoms in self-interstitial clustering in Si

Mechanisms of boron diffusion in silicon and germanium

First-Principles Modeling of Boron Clustering in Silicon

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