Oxygen precipitation in nitrogen-doped Czochralski-grown silicon crystals

Nakai, Katsuhiko; Inoue, Yoshiharu; Yokota, Hideki; Ikari, Atsushi; Takahashi, Jun; Tachikawa, Akiyoshi; Kitahara, Kouichi; Ohta, Yasumitsu; Ohashi, Wakana

doi:10.1063/1.1356425

Cited by 133 publications

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“…In this Letter, we present ab initio results identifying a new diffusion path for the nitrogen pair complex in silicon, resulting in an effective diffusivity of 67 expÿ2:38 eV=kT cm 2 =s. This nudged elastic band result is compared with other nitrogen diffusion paths and mechanisms, and is determined to have unmatched agreement with experimental results.…”

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confidence: 72%

“…The first prominently reported effect was the complete suppression of void formation in float-zone processed crystals [1]. In Czochralski-grown silicon, because of an additional interaction with oxygen, the mechanism is less effective and a higher density of relatively smaller voids and grown-in oxide precipitates was observed in nitrogen-doped crystals [2]. Finally, nitrogen is known to increase the mechanical strength of silicon by locking dislocations [3] and, when implanted with a sufficient dose, to reduce the oxidation rate [4].…”

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confidence: 99%

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Ab InitioIdentification of the Nitrogen Diffusion Mechanism in Silicon

et al. 2005

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In this Letter, we present ab initio results identifying a new diffusion path for the nitrogen pair complex in silicon, resulting in an effective diffusivity of 67 expÿ2:38 eV=kT cm 2 =s. This nudged elastic band result is compared with other nitrogen diffusion paths and mechanisms, and is determined to have unmatched agreement with experimental results. It is also shown that careful consideration of total energy corrections and use of a fully temperature-dependent diffusion prefactor have modest but important effects on the calculation of diffusivity for paired and for interstitial nitrogen. DOI: 10.1103/PhysRevLett.95.025901 PACS numbers: 66.30.Jt, 61.72.Bb, 61.82.Fk Nitrogen doping of silicon has become a process of increasing importance because of its various effects on the formation of extended defects in silicon. The first prominently reported effect was the complete suppression of void formation in float-zone processed crystals [1]. In Czochralski-grown silicon, because of an additional interaction with oxygen, the mechanism is less effective and a higher density of relatively smaller voids and grown-in oxide precipitates was observed in nitrogen-doped crystals [2]. Finally, nitrogen is known to increase the mechanical strength of silicon by locking dislocations [3] and, when implanted with a sufficient dose, to reduce the oxidation rate [4]. In partial explanation of the above effects, it has been shown that the N 2 pair readily complexes with vacancies, both in a metastable, immobile N 2 V configuration, and in the very stable N 2 V 2 configuration which can form from either the reaction N 2 V V ! N 2 V 2 or N 2 V 2 ! N 2 V 2 [5,6]. The N 2 V 2 complex has been shown to attract oxygen into stable complexes, indicating the possibility of further oxygen precipitate nucleation based on the N 2 pair.As early as the investigations of Stein [7] in 1985, it was concluded from isotope shifts that the nitrogen dimer configuration is prevalent at room temperature. Jones et al. [8] confirmed this conclusion using a combination of spectroscopic and ab initio investigations. Except for the work of Gali et al. [9], who calculated a binding energy of 1.73 eV, all theoretical investigations agree on a rather high binding energy between 3.67 and 4.3 eV [6,10 -12]. In contrast, the primary diffusion mechanism for nitrogen, in general, and the N 2 pair, in particular, has been disputed in the literature.In a variety of experimental investigations based on nitrogen outdiffusion from doped substrates [13] or on the indiffusion of nitrogen from the ambient [14 -17], the profiles obtained were interpreted in terms of the diffusion of N 2 as an entity. The diffusion data obtained are shown in Fig. 1 and can be described best by a diffusion constant of D N 2 35 expÿ2:34=kT cm 2 =s( 1) with the 90% confidence interval for the activation energy ranging from 2.01 to 2.77 eV. Profiles after ion implantation [18,19] are considerably more complex, and the possibility of a catalytic effect of oxygen on nitrogen diffusion was repor...

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Ab InitioIdentification of the Nitrogen Diffusion Mechanism in Silicon

et al. 2005

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“…Nowadays, in substrate manufacturing for advanced microelectronic devices and integrated circuits, silicon wafers are used, cut from single crystalline Si rods, grown typically by the Czochralski technique (Cz-Si) [1]. Silicon produced by this technique contains residual oxygen, located mostly in interstitial sites (O i ); this oxygen can aect electronic, mechanical, thermal, and other properties of Si wafers.…”

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High-Pressure Treatment up to 25~GPa of Czochralski Grown Si Samples Containing Different Admixtures and Defects

2013

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The thermoelectric properties of a set of single crystalline Si wafers with dierent oxygen concentration grown by the Czochralski technique have been studied at ultrahigh pressures up to 25 GPa. The dependence of semiconductormetal transition pressure at Czochralski grown Si on the concentration cO of the interstitial oxygen was found to present a convex curve with the maximum near cO ≈ 9 × 10 17 cm −3 . The high pressure thermoelectric power method seems to be suitable for characterization of impurity-defect structure of Si wafers.For Si1−xGex crystals (1% < x < 3%) the strong changes of both the value and the sign of thermoelectric power have been observed at pressures much less than ones of Si-I → Si-II transition. From nanoindentation data the phase transition Si-I → Si-II, corresponding to semiconductormetal electronic transformation has been detected at the loading up to ≈ 10 mN. These ndings suggest a way for creation of integrated circuits, in which zones with dierent types of conductivity and hence dierent p−n, p−n−p etc. structures may be written by applied stress at nanoscale level, and the control on the value of the above stresses now is possible by the proposed nanoindentation technique.

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“…These include suppression of void formation (1,2), increase of the mechanical strength of silicon by locking dislocations (3) and, when implanted with a sufficient dose, reduction of the oxidation rate (4), partially due to the fact that nitrogen readily binds to vacancies and can also attract oxygen (5,6).…”

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confidence: 99%

Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon

Windl¹

2008

ECS Trans.

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We have revisited the first-principles calculation of the diffusion coefficient for nitrogen monomers and dimers, both within the dissociative and the direct pair-diffusion picture, using densityfunctional theory and harmonic transition-state theory. From our current understanding, it seems that the results for the dissociative mechanism are in better agreement with experiment than those for the direct pair-diffusion mechanism. Based on a monomer diffusion coefficient of

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Oxygen precipitation in nitrogen-doped Czochralski-grown silicon crystals

Cited by 133 publications

References 13 publications

Ab InitioIdentification of the Nitrogen Diffusion Mechanism in Silicon

Ab InitioIdentification of the Nitrogen Diffusion Mechanism in Silicon

High-Pressure Treatment up to 25~GPa of Czochralski Grown Si Samples Containing Different Admixtures and Defects

Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon

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