Local arrangement of silylene groups on Si(100)2×1 after<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiH</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>sdecomposition

Spitzmüller, J.; Fehrenbacher, M.; Pitter, M.; Rauscher, Hubert; Behm, R. J.

doi:10.1103/physrevb.55.4659

Cited by 21 publications

(2 citation statements)

References 14 publications

(12 reference statements)

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“…Similar behaviors were reported by Bernasconi and Ceriotti 55, for the SiH 3 radical. Experimental works of Gates et al 74, Gates and Kulkarni 75, Bronikowski et al 76, and Spitzmuller et al 77, 78 show that highly hydrated adsorbed species as SiH 3 and SiH 2 have a brief lifetime on the surface and quickly decompose to the more stable monohydrate species. The enhanced reactivity of this adsorbed species was confirmed theoretically by Bernasconi and Ceriotti 55 and Lim et al 79, who calculated low energy barriers for both diffusion and decomposition of SiH 3 on the Si(100)2 × 1 surface.…”

Section: Elementary Processesmentioning

confidence: 99%

Challenges of introducing quantitative elementary reactions in multiscale models of thin film deposition

Barbato

Cavallotti

2010

phys. stat. sol. (b)

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The implementation of detailed surface kinetic mechanisms describing the thin film growth dynamics into models of chemical vapor deposition (CVD) reactors has been a challenge for many years. In this article we review the literature concerning the study of the dynamics of the Si(100)2×1 surface and introduce a multiscale model that captures the main features of its reactivity. The model combines the results of ab initio calculations with an atomistic description of the Si surface, obtained using a 3D-kineticMonte Carlo (KMC)model that explicitly accounts for the 2×1 surface reconstruction and the formation and diffusion of Si dimers on a hydrogenated surface. At the atomistic scale, we determined pre-exponential factors and activation energies of hydrogen desorption reactions proceeding through the 2H, 3H, and 4H mechanisms. The calculated kinetic constants were embedded in the KMC model and used to simulate literature TPD experimental data. The simulations were used to fit the activation energies of hydrogen desorption reactions, which showed that DFT calculations performed with B3LYP functionals are likely to overestimate hydrogen desorption energies by up to 9 kcalmol^-1, which was confirmed by successive ab initio calculations. Two examples of the solution of the KMC model in conjunction with a reactor scale model are provided, in which the coupling was performed adopting both a hierarchic and a two-way coupling strategy.We found that in the plasma deposition of nanocrystalline silicon performed at low substrate temperatures the growth proceeds through a layer-by-layer mechanism on a surface almost completely covered by hydrogen. The application of the same model to the simulation of the thermal CVD of Si showed that at intermediate growth temperatures, when the hydrogen surface concentration is high, a new hydrogen desorption mechanism, in which Si adatoms play an important role, is active. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Section: Elementary Processesmentioning

confidence: 99%

Challenges of introducing quantitative elementary reactions in multiscale models of thin film deposition

Barbato

Cavallotti

2010

phys. stat. sol. (b)

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“…Scanning tunneling microscopy (STM) studies have shown that island nucleation in SiH 4 -based ultrahigh vacuum CVD (UHV-CVD) on Si(100)-(2 × 1) depends very sensitively on the dissociation process of the SiH 4 molecule on the surface, since the kinetics of these coupled reactions determine the rate by which Si is supplied on the surface [5,6]. Additionally, surface diffusion is considerably hindered by the various hydrogen-containing species evolving on the surface from SiH 4 dissociation, which also influences island formation [7,8].…”

Section: And Sih 2 CL 2 At Intermediate Temperatures Is Illustratedmentioning

confidence: 99%

The role of antiphase domain boundaries in Si epitaxy by ultrahigh vacuum chemical vapor deposition from SiH 4 or SiH 2 Cl 2 on Si(100)-(2×1)

Spitzmüller¹,

Fehrenbacher²,

Haug³

et al. 1998

Applied Physics A: Materials Science & Processing

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The importance of antiphase domain boundaries for epitaxial multilayer growth during ultrahigh vacuum chemical vapor deposition of Si on Si(100)-(2 × 1) from SiH 4 and SiH 2 Cl 2 at intermediate temperatures is illustrated. Under these conditions multilayer growth is governed by heterogeneous nucleation of dimer strings at antiphase domain boundaries of the underlying layer which represent deep potential minima for diffusing species. This is in contrast to the formation of the first epitaxial layer, which nucleates homogeneously on the flat substrate terraces.If silicon chemical vapor deposition (CVD) on Si(100)-(2 × 1) is carried out in an intermediate temperature and pressure regime, epitaxy proceeds by island nucleation and growth [1,2]. The evolution of the surface topography in this intermediate regime depends on the extent of interlayer transport. If interlayer transport is very unfavorable, the roughness increases with deposition time [3]. In the case of perfect layer-by-layer growth each layer is completely filled by deposited adatoms before nucleation of the next layer starts and the surface roughness is oscillating with maximum amplitude [3]. Experimentally, intermediate behavior is frequently observed during growth under MBE as well as under CVD conditions, where interlayer transport is possible to a certain extent. This results in nucleation of new layers before the underlying layers are completely filled [1,2,4]. Under these conditions reflectance high-energy electron diffraction (RHEED) intensity oscillations of reduced amplitude can be observed if the rate of interlayer transport is sufficiently high.For a more detailed picture of the atomic-scale growth process and the resulting mesoscopic structures it is necessary to follow these processes on a microscopic scale. Scanning tunneling microscopy (STM) studies have shown that island nucleation in SiH 4 -based ultrahigh vacuum CVD (UHV-CVD) on Si(100)-(2 × 1) depends very sensitively on

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Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), Atomic Force Microscopy (AFM)

Neddermeyer¹,

Hanbücken²

2003

High-Resolution Imaging and Spectrometry of Materials

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Local arrangement of silylene groups on Si(100)2×1 afterSiH4sdecomposition

Cited by 21 publications

References 14 publications

Challenges of introducing quantitative elementary reactions in multiscale models of thin film deposition

Challenges of introducing quantitative elementary reactions in multiscale models of thin film deposition

The role of antiphase domain boundaries in Si epitaxy by ultrahigh vacuum chemical vapor deposition from SiH 4 or SiH 2 Cl 2 on Si(100)-(2×1)

Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), Atomic Force Microscopy (AFM)

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