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

^*この研究の対応する著者

基幹理工学部

研究成果: Article › 査読

4 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	6535-6542
ページ数	8
ジャーナル	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
巻	42
号	10
DOI	https://doi.org/10.1143/jjap.42.6535
出版ステータス	Published - 2003 10月

ASJC Scopus subject areas

工学（全般）
物理学および天文学（全般）

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10.1143/jjap.42.6535

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Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide. / Hoshino, Tadatsugu; Hata, Masayuki; Neya, Saburo; Nishioka, Yasushiro; Watanabe, Takanobu; Tatsumura, Kosuke; Ohdomari, Iwao.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 42, No. 10, 10.2003, p. 6535-6542.

研究成果: Article › 査読

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title = "Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide",

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.",

keywords = "Atomic oxygen, Molecular oxygen, Silicon oxidation, Spin electronic state, Theoretical calculation",

author = "Tadatsugu Hoshino and Masayuki Hata and Saburo Neya and Yasushiro Nishioka and Takanobu Watanabe and Kosuke Tatsumura and Iwao Ohdomari",

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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

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