Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide

Ken Watanabe; Isao Sakaguchi; Minako Hashiguchi; Noriko Saito; Emily M. Ross; Hajime Haneda; Takeo Ohsawa; Naoki Ohashi

doi:10.1063/1.4953387

Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide

Ken Watanabe, Isao Sakaguchi, Minako Hashiguchi, Noriko Saito, Emily M. Ross, Hajime Haneda, Takeo Ohsawa, Naoki Ohashi

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

3 Citations (Scopus)

Abstract

Hydrogen as an impurity in single crystals of tin dioxide was investigated through diffusivity and vibrational-mode analyses performed using isotope tracers and density functional theory calculations. It was found that hydrogen diffusion along the 001 axis is very fast, even at relatively low temperatures (400 °C), but is considerably slower within the (001) plane. Using transitional state calculations, this diffusion behavior was determined to be the result of anisotropy in the migration barrier for interstitial hydrogen (H_i). In addition, the two distinct vibrational modes observed in the optical spectrum were identified as the O-H stretching modes of Hi and the substitutional hydrogen at the tin sites.

Original language	English
Article number	225704
Journal	Journal of Applied Physics
Volume	119
Issue number	22
DOIs	https://doi.org/10.1063/1.4953387
Publication status	Published - Jun 14 2016
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1063/1.4953387

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@article{b704c513bc0d413a8ad18b64328de4bd,

title = "Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide",

abstract = "Hydrogen as an impurity in single crystals of tin dioxide was investigated through diffusivity and vibrational-mode analyses performed using isotope tracers and density functional theory calculations. It was found that hydrogen diffusion along the 001 axis is very fast, even at relatively low temperatures (400 °C), but is considerably slower within the (001) plane. Using transitional state calculations, this diffusion behavior was determined to be the result of anisotropy in the migration barrier for interstitial hydrogen (Hi). In addition, the two distinct vibrational modes observed in the optical spectrum were identified as the O-H stretching modes of Hi and the substitutional hydrogen at the tin sites.",

author = "Ken Watanabe and Isao Sakaguchi and Minako Hashiguchi and Noriko Saito and Ross, {Emily M.} and Hajime Haneda and Takeo Ohsawa and Naoki Ohashi",

note = "Funding Information: This study has been funded by the Elemental strategy initiative promoted by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, and was performed as an activity of Tokodai Institute for Elemental Strategy (TIES). The authors thank staff and members of TIES, including Professor Hideo Hosono and Toshio Kamiya, for valuable discussion. Publisher Copyright: {\textcopyright} 2016 Author(s).",

year = "2016",

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doi = "10.1063/1.4953387",

language = "English",

volume = "119",

journal = "Journal of Applied Physics",

issn = "0021-8979",

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T1 - Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide

AU - Watanabe, Ken

AU - Sakaguchi, Isao

AU - Hashiguchi, Minako

AU - Saito, Noriko

AU - Ross, Emily M.

AU - Haneda, Hajime

AU - Ohsawa, Takeo

AU - Ohashi, Naoki

N1 - Funding Information: This study has been funded by the Elemental strategy initiative promoted by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, and was performed as an activity of Tokodai Institute for Elemental Strategy (TIES). The authors thank staff and members of TIES, including Professor Hideo Hosono and Toshio Kamiya, for valuable discussion. Publisher Copyright: © 2016 Author(s).

PY - 2016/6/14

Y1 - 2016/6/14

N2 - Hydrogen as an impurity in single crystals of tin dioxide was investigated through diffusivity and vibrational-mode analyses performed using isotope tracers and density functional theory calculations. It was found that hydrogen diffusion along the 001 axis is very fast, even at relatively low temperatures (400 °C), but is considerably slower within the (001) plane. Using transitional state calculations, this diffusion behavior was determined to be the result of anisotropy in the migration barrier for interstitial hydrogen (Hi). In addition, the two distinct vibrational modes observed in the optical spectrum were identified as the O-H stretching modes of Hi and the substitutional hydrogen at the tin sites.

AB - Hydrogen as an impurity in single crystals of tin dioxide was investigated through diffusivity and vibrational-mode analyses performed using isotope tracers and density functional theory calculations. It was found that hydrogen diffusion along the 001 axis is very fast, even at relatively low temperatures (400 °C), but is considerably slower within the (001) plane. Using transitional state calculations, this diffusion behavior was determined to be the result of anisotropy in the migration barrier for interstitial hydrogen (Hi). In addition, the two distinct vibrational modes observed in the optical spectrum were identified as the O-H stretching modes of Hi and the substitutional hydrogen at the tin sites.

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JF - Journal of Applied Physics

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M1 - 225704

ER -

Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide

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