First-principles study of type-I and type-VIII Ba_8Ga_16Sn_30 clathrates
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ID | 30397 |
本文ファイル | |
著者 |
Kono, Yasushi
Ohya, Nobuyuki
Taguchi, Takashi
Yamamoto, Setsuo
Akai, Koji
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NDC |
物理学
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抄録(英) | We calculated the electronic structures and the thermoelectric properties for type-I and type-VIII Ba8Ga16Sn30 (BGS) clathrates. The band structures show that type-I and type-VIII BGS are indirect semiconductors with band gaps of 0.51 eV and 0.32 eV, respectively. The calculated Seebeck coefficient of n-type type-I BGS is higher than that of n-type type-VIII BGS because of the larger density of states in type-I at the bottom of the conduction band. This is in good agreement with the experimental results. We also calculated the electrical conductivity and thermal conductivity due to charge carriers. Estimated thermoelectric figure of merit, ZT, exceeds 1.0 for both types.
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掲載誌名 |
Journal of Applied Physics
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巻 | 107巻
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号 | 12号
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開始ページ | 123720-1
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終了ページ | 123720-6
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出版年月日 | 2010
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出版者 | American Institute of Physics
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ISSN | 0021-8979
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NCID | |
出版者DOI | |
言語 |
英語
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NII資源タイプ |
学術雑誌論文
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広大資料タイプ |
学術雑誌論文
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DCMIタイプ | text
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フォーマット | application/pdf
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著者版フラグ | publisher
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権利情報 | Copyright (c) 2010 American Institute of Physics
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関連情報URL | |
部局名 |
先端物質科学研究科
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