SiO Emission and Incorporation in Silicon Oxidation Process Using Molecular Dynamics Method

Takahashi, Norihiko; Yamasaki, Takahiro; Kaneta, Chioko

doi:10.1149/1.3375622

Cited by 3 publications

(2 citation statements)

References 9 publications

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“…Several mechanisms of releasing the stress have been suggested. Among them, the SiO emission mechanism [1] could make the best explanation for our experimental results. After release the SiO, Si-O bond of the SiO 2 network was broken due to the charge transfer from the diffusing SiO molecule.…”

Section: Resultsmentioning

confidence: 69%

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Reliability Improvement in Silicon Dioxide

Minami

Kamiura

2012

MSF

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There are two typical methods for silicon oxidation. One is pyrogenic oxidation using oxygen and hydrogen, the other is dry oxidation using oxygen. In this study various properties of these oxidation films were compared. The pyrogenic oxidation in turn could show better characteristic values in the all experiments. Furthermore, once dry oxidation was used even before gate oxidation, we found that dry oxidation made a source of defects generation at surface of the Si substrate.

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Section: Resultsmentioning

confidence: 69%

“…However, recently new oxidation mechanisms have been reported. As the oxidation proceeds, stress is accumulated in the Si/SiO 2 interface region due to the expansion of the volume per Si atom in the SiO 2 [1]. This stress should be released in order to advantage further oxidation.…”

Section: Resultsmentioning

confidence: 99%

Reliability Improvement in Silicon Dioxide

Minami

Kamiura

2012

MSF

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Molecular dynamics simulations on the oxidation of Si(100)/SiO₂ interface: Emissions and incorporations of Si‐related species into the SiO₂ and substrate

Takahashi

Yamasaki

Kaneta

2014

Physica Status Solidi (b)

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Si(100)-oxidation processes at the Si/SiO 2 interface and in the SiO 2 region are investigated focusing on the dynamics of Si and SiO emissions from the interface and the following incorporation into the substrate and/or SiO 2 . To clarify these atomic processes, classical molecular dynamics (MD) simulations with variable charge interatomic potentials are performed. By incorporating oxygen atoms, twofold coordinated (twofolded) Si atoms are formed after structural relaxation at the interface. The energy changes of the twofolded Si emissions into the substrate and SiO 2 are estimated to be 2.97-7.81 eV. The energy barrier of the twofolded Si emission as SiO molecule is estimated to be 1.20 eV on the basis of the enthalpy change in an MD simulation. The emitted SiO molecule is incorporated into the SiO 2 network through a Si-O rebonding process with leaving local deficiency of oxygen, i.e., generating an oxygen vacancy. The energy barrier of the SiO incorporation is estimated to be 0.79-0.81 eV. The elementary process of oxygen vacancy diffusion leading to the complete SiO incorporation are also simulated, and the energy barriers are found to be relatively small, 0.71-0.79 eV. The energy changes of Si emissions into the substrate and SiO 2 are larger than the energy barrier of the SiO emission, which suggests that, at the ideally flat Si/SiO 2 interface with relatively small oxidation stress, the SiO emission into the SiO 2 region occurs prior to the Si emission. This result is consistent with previous theoretical and experimental studies. The above-mentioned typical atomic processes are successfully extracted from some (or one) of MD simulations among many trials in which a statistical procedure is partly employed. Our results give a unified understanding of Si oxidation processes from an atomistic point of view.

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Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon

Takamoto

Kumagai

Yamasaki

et al. 2016

Journal of Applied Physics

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A charge-transfer interatomic potential, based on the hybrid-Tersoff potential that incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth process of the thermal oxidation of silicon. A fitting process was employed with various reference structures sampled by MD. Actively exploring and learning the wide-range of phase space enabled us to develop a robust interatomic potential. Our interatomic potential reproduced the bulk properties of Si and SiO2 polymorphs well, in addition to the radial distribution function and bond angle distribution of amorphous SiO2. The covalent-ionic mixed-bond nature of the interatomic potential well reproduced the dissociation process of an oxygen molecule on the Si/SiO2 interface. The initial oxidation simulation was performed on the silicon surface. We grew the amorphous SiO2 layer by incorporating the oxygen molecules into the silicon network at the interface. The density of the SiO2 layer and the charge distribution at the interface showed good agreement with the experimental data.

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SiO Emission and Incorporation in Silicon Oxidation Process Using Molecular Dynamics Method

Cited by 3 publications

References 9 publications

Reliability Improvement in Silicon Dioxide

Reliability Improvement in Silicon Dioxide

Molecular dynamics simulations on the oxidation of Si(100)/SiO₂ interface: Emissions and incorporations of Si‐related species into the SiO₂ and substrate

Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon

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SiO Emission and Incorporation in Silicon Oxidation Process Using Molecular Dynamics Method

Cited by 3 publications

References 9 publications

Reliability Improvement in Silicon Dioxide

Reliability Improvement in Silicon Dioxide

Molecular dynamics simulations on the oxidation of Si(100)/SiO2 interface: Emissions and incorporations of Si‐related species into the SiO2 and substrate

Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon

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Molecular dynamics simulations on the oxidation of Si(100)/SiO₂ interface: Emissions and incorporations of Si‐related species into the SiO₂ and substrate