Atomistic modeling of strain and diffusion at the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>Si</mml:mtext><mml:mo>/</mml:mo><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>interface

Ganster, Patrick; Tréglia, G.; Saúl, Andrés

doi:10.1103/physrevb.81.045315

Cited by 23 publications

(17 citation statements)

References 22 publications

(26 reference statements)

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“…7 In the past, a number of groups have simulated atomistic SiO 2 on Si growth using empirical laws deduced from experiments for the oxygen insertion in the substrate. [8][9][10] No direct simulation of the insertion has been performed yet, however, and the ART NOUVEAU method, used here, is a powerful tool to overcome this limitation by modeling directly the oxide formation, as the system explores its energy landscape. Providing unbiased access to diffusion mechanisms and energy barriers associated with oxygen migration, ART NOUVEAU is an ideal method for determining structural and configurational quantities, such as formation and migration energies of point defects and impurities, quantities that are generally difficult to obtain in low-symmetry problems.…”

Section: Introductionmentioning

confidence: 99%

First stages of silicon oxidation with the activation relaxation technique

2012

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International audienceUsing the ART NOUVEAU method, we study the initial stages of silicon oxide formation. After validating the method's parameters with the characterization of point defects diffusion mechanisms in pure Stillinger-Weber silicon, which allows us to recover some known results and to detail vacancy and self-interstitial diffusion paths, the method is applied onto a system composed of an oxygen layer deposited on a silicon substrate. We observe the oxygen atoms as they move rapidly into the substrate. From these ART NOUVEAU simulations, we extract the energy barriers of elementary mechanisms involving oxygen atoms and leading to the formation of an amorphouslike silicon oxide. We show that the kinetics of formation can be understood in terms of the energy barriers between various coordination environments

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Section: Introductionmentioning

confidence: 99%

First stages of silicon oxidation with the activation relaxation technique

2012

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“…29 Moreover, our previous results on planar and curved Si|SiO 2 interfaces, including these Si suboxide species, were in good agreement with both experimental and DFT results. 31−33 Our choice for ReaxFF is based on the fact that it has been parametrized to describe deformations and strains in SiO x , 34,35 including bond breaking and formation, and its ability to accurately describe the expansion of the crystal during the oxide formation process. 36 The input structure is a 2 nm diameter Si(100) nanowire, showing (110) and (001) facets.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

Selective Plasma Oxidation of Ultrasmall Si Nanowires

et al. 2015

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Device performance of Si|SiO x core−shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics/force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species, and we demonstrate how the resulting core−shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core−shell Si|SiO x nanowires at room temperature.

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“…developed an empirical molecular force-field (15,16) by extending the Stillinger-Weber potential (SW) (17) for Si into Si, O mixed system. The extended SW potential has been employed in large-scale modeling of SiO 2 /Si interface structures to investigate the stress properties of the SiO 2 film (18)(19)(20)(21)(22)(23)(24)(25)(26)(27)(28). However, to our knowledge, any empirical force filed for Ge, O mixed systems has never been developed.…”

Section: Introductionmentioning

confidence: 98%

Misfit Stress Relaxation Mechanism in GeO₂/Ge Systems: A Classical Molecular Simulation Study

Watanabe¹,

Onda²,

Ohdomari³

2010

ECS Trans.

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The stress relaxation mechanism at the GeO2/Ge interface is studied by means of classical molecular simulation employing empirical force-fields. In general, the chemistry in GeO2 is characterized by weaker bonds and softer bond angles than that in SiO2, which has been considered to lead to the relaxation of the GeO2 film on Ge substrate. However, Ge-O-Ge angle is stiffer than Si-O-Si angle, and has a narrower equilibrium angle of 133o than that of Si-O-Si of 144o. The present simulation results show that the narrow Ge-O-Ge bond contribute the reduction of the compressive stress in the GeO2 films. If the Ge-O-Ge bond angle had the same equilibrium angle with Si-O-Si angle, a higher residual stress would remain in the GeO2 films.

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Atomistic modeling of strain and diffusion at theSi/SiO2interface

Cited by 23 publications

References 22 publications

First stages of silicon oxidation with the activation relaxation technique

First stages of silicon oxidation with the activation relaxation technique

Selective Plasma Oxidation of Ultrasmall Si Nanowires

Misfit Stress Relaxation Mechanism in GeO₂/Ge Systems: A Classical Molecular Simulation Study

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Atomistic modeling of strain and diffusion at theSi/SiO2interface

Cited by 23 publications

References 22 publications

First stages of silicon oxidation with the activation relaxation technique

First stages of silicon oxidation with the activation relaxation technique

Selective Plasma Oxidation of Ultrasmall Si Nanowires

Misfit Stress Relaxation Mechanism in GeO2/Ge Systems: A Classical Molecular Simulation Study

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Misfit Stress Relaxation Mechanism in GeO₂/Ge Systems: A Classical Molecular Simulation Study