Diffusion of molecular and atomic oxygen in silicon oxide

Tadatsugu Hoshino; Masayuki Hata; Saburo Neya; Yasushiro Nishioka; Takanobu Watanabe; Kosuke Tatsumura; Iwao Ohdomari

doi:10.1143/jjap.42.3560

Diffusion of molecular and atomic oxygen in silicon oxide

Tadatsugu Hoshino^*, Masayuki Hata, Saburo Neya, Yasushiro Nishioka, Takanobu Watanabe, Kosuke Tatsumura, Iwao Ohdomari

^*Corresponding author for this work

School of Fundamental Science and Engineering

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O₂ molecule or an O atom in SiO₂. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O₂ diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO₂ is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO₂ configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.

Original language	English
Pages (from-to)	3560-3565
Number of pages	6
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	42
Issue number	6 A
DOIs	https://doi.org/10.1143/jjap.42.3560
Publication status	Published - 2003 Jun

Keywords

Activation energy
Diffusion mechanism
Molecular oxygen
Silicon oxidation
Theoretical calculation

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/jjap.42.3560

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abstract = "Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O2 molecule or an O atom in SiO2. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O2 diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO2 is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO2 configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.",

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T1 - Diffusion of molecular and atomic oxygen in silicon oxide

AU - Hoshino, Tadatsugu

AU - Hata, Masayuki

AU - Neya, Saburo

AU - Nishioka, Yasushiro

AU - Watanabe, Takanobu

AU - Tatsumura, Kosuke

AU - Ohdomari, Iwao

PY - 2003/6

Y1 - 2003/6

N2 - Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O2 molecule or an O atom in SiO2. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O2 diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO2 is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO2 configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.

AB - Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O2 molecule or an O atom in SiO2. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O2 diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO2 is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO2 configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.

KW - Activation energy

KW - Diffusion mechanism

KW - Molecular oxygen

KW - Silicon oxidation

KW - Theoretical calculation

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Diffusion of molecular and atomic oxygen in silicon oxide

Abstract

Keywords

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