Theoretical investigation of nitrogen-doping effect on vacancy aggregation processes in Si

Kageshima, Hiroyuki; Taguchi, Akihito; Wada, K.

doi:10.1063/1.126760

Cited by 76 publications

(61 citation statements)

References 20 publications

(8 reference statements)

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“…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. Remarkably, it has been shown theoretically that a N2V2 structure is the most stable form of N-V defects 40 , and it has also been suggested to act as oxygen precipitate nuclei. 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.…”

Section: Introductionsupporting

confidence: 51%

“…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. Remarkably, it has been shown theoretically that a N2V2 structure is the most stable form of N-V defects 40 , and it has also been suggested to act as oxygen precipitate nuclei.…”

Section: Introductionmentioning

confidence: 99%

“…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. A small percentage of N (~10%) possesses an off-center substitutional configuration Ns.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Infrared study of defects in nitrogen-doped electron irradiated silicon

Sgourou

Angeletos

Chroneos

et al. 2015

J Mater Sci: Mater Electron

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Section: Introductionsupporting

confidence: 51%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Infrared study of defects in nitrogen-doped electron irradiated silicon

Sgourou

Angeletos

Chroneos

et al. 2015

J Mater Sci: Mater Electron

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“…The study by Schultz and Nelson found an energy barrier of 0.4 eV for the diffusion of the split-interstitial nitrogen [23]. Our study of bond-centered nitrogen found a 0.44 eV migration barrier through a simple path, but a calculation of the temperature-dependent prefactor gave that the diffusion constant is best fit by an Arrhenius expression of D N 1:7e ÿ0:56=kT cm 2 =s (6) in the temperature range from 800 -1600 K. At low temperatures, an exponent of 0.50 eV better describes the diffusion constant. With these values, the N i will diffuse at least 5 orders of magnitude faster than N 2 pairs.…”

Section: Prl 95 025901 (2005) P H Y S I C a L R E V I E W L E T T E R Smentioning

confidence: 88%

“…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.…”

mentioning

confidence: 99%

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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Fundamental Characteristics of Cyanide‐Related Multielement Molecular Ion‐Implanted Epitaxial Si Wafers for High‐Performance CMOS Image Sensors

Suzuki

Kadono

Hirose

et al. 2019

Physica Status Solidi (a)

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Fundamental characteristics such as metal‐gettering capability and defect morphology of a cyanide‐related multielement molecular (CH4N) ion‐implanted epitaxial silicon (Si) wafer are investigated. It is found that the CH4N ion‐implanted epitaxial Si wafer has a higher gettering capability for transition metallic impurities than a hydrocarbon molecular (C3H5) ion‐implanted epitaxial Si wafer. This higher metal‐gettering capability of the CH4N ion‐implanted epitaxial Si wafer may be due to the formation of stacking faults as well as carbon (C) agglomeration defects in the CH4N ion‐implanted region during the epitaxial Si layer growth process. The formation of stacking faults may be a specific phenomenon in the case of the CH4N ion implantation. In addition, the CH4N ion‐implanted region can trap high concentrations of hydrogen (H) and nitrogen (N) atoms during the epitaxial Si growth. This fact suggests that the distribution of N atoms is strongly associated with the defect morphology and C distribution in the CH4N ion‐implanted region. The CH4N ion‐implanted epitaxial Si wafer with these characteristics has the potential to improve the performance of complementary metal‐oxide‐semiconductor (CMOS) image sensors.

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Theoretical investigation of nitrogen-doping effect on vacancy aggregation processes in Si

Cited by 76 publications

References 20 publications

Infrared study of defects in nitrogen-doped electron irradiated silicon

Infrared study of defects in nitrogen-doped electron irradiated silicon

Ab InitioIdentification of the Nitrogen Diffusion Mechanism in Silicon

Fundamental Characteristics of Cyanide‐Related Multielement Molecular Ion‐Implanted Epitaxial Si Wafers for High‐Performance CMOS Image Sensors

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