Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide

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

doi:10.1143/jjap.42.6535

Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide

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

4 Citations (Scopus)

Abstract

Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO₂. Optimized configurations were obtained for both Si and SiO ₂ clusters including an O₂ molecule or an O atom in the spin singlet or triplet state. The spin triplet O₂ molecule is the most favorable in SiO₂, while the spin singlet O atom is dominant in Si. The diffusion of an O₂ molecule from the outside to the inside of SiO₂ was computed with its potential energy change. The dissociation reaction of an O₂ molecule at the SiO₂/Si interface and the transfer reaction of an O atom across the SiO₂/Si interface were also examined by estimating for their energy barriers.

Original language	English
Pages (from-to)	6535-6542
Number of pages	8
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	42
Issue number	10
DOIs	https://doi.org/10.1143/jjap.42.6535
Publication status	Published - 2003 Oct

Keywords

Atomic oxygen
Molecular oxygen
Silicon oxidation
Spin electronic state
Theoretical calculation

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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abstract = "Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO2. Optimized configurations were obtained for both Si and SiO 2 clusters including an O2 molecule or an O atom in the spin singlet or triplet state. The spin triplet O2 molecule is the most favorable in SiO2, while the spin singlet O atom is dominant in Si. The diffusion of an O2 molecule from the outside to the inside of SiO2 was computed with its potential energy change. The dissociation reaction of an O2 molecule at the SiO2/Si interface and the transfer reaction of an O atom across the SiO2/Si interface were also examined by estimating for their energy barriers.",

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T1 - Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide

AU - Hoshino, Tadatsugu

AU - Hata, Masayuki

AU - Neya, Saburo

AU - Nishioka, Yasushiro

AU - Watanabe, Takanobu

AU - Tatsumura, Kosuke

AU - Ohdomari, Iwao

PY - 2003/10

Y1 - 2003/10

N2 - Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO2. Optimized configurations were obtained for both Si and SiO 2 clusters including an O2 molecule or an O atom in the spin singlet or triplet state. The spin triplet O2 molecule is the most favorable in SiO2, while the spin singlet O atom is dominant in Si. The diffusion of an O2 molecule from the outside to the inside of SiO2 was computed with its potential energy change. The dissociation reaction of an O2 molecule at the SiO2/Si interface and the transfer reaction of an O atom across the SiO2/Si interface were also examined by estimating for their energy barriers.

AB - Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO2. Optimized configurations were obtained for both Si and SiO 2 clusters including an O2 molecule or an O atom in the spin singlet or triplet state. The spin triplet O2 molecule is the most favorable in SiO2, while the spin singlet O atom is dominant in Si. The diffusion of an O2 molecule from the outside to the inside of SiO2 was computed with its potential energy change. The dissociation reaction of an O2 molecule at the SiO2/Si interface and the transfer reaction of an O atom across the SiO2/Si interface were also examined by estimating for their energy barriers.

KW - Atomic oxygen

KW - Molecular oxygen

KW - Silicon oxidation

KW - Spin electronic state

KW - Theoretical calculation

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Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide

Abstract

Keywords

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