First-principles study of type-I and type-VIII Ba8Ga 16Sn30 clathrates

Yasushi Kono; Nobuyuki Ohya; Takashi Taguchi; Koichiro Suekuni; Toshiro Takabatake; Setsuo Yamamoto; Koji Akai

doi:10.1063/1.3437252

First-principles study of type-I and type-VIII Ba₈Ga ₁₆Sn₃₀ clathrates

Yasushi Kono, Nobuyuki Ohya, Takashi Taguchi, Koichiro Suekuni, Toshiro Takabatake, Setsuo Yamamoto, Koji Akai

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

47 Citations (Scopus)

Abstract

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.

Original language	English
Article number	123720
Journal	Journal of Applied Physics
Volume	107
Issue number	12
DOIs	https://doi.org/10.1063/1.3437252
Publication status	Published - Jun 15 2010
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1063/1.3437252

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title = "First-principles study of type-I and type-VIII Ba8Ga 16Sn30 clathrates",

abstract = "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.",

author = "Yasushi Kono and Nobuyuki Ohya and Takashi Taguchi and Koichiro Suekuni and Toshiro Takabatake and Setsuo Yamamoto and Koji Akai",

note = "Funding Information: The authors would like to acknowledge the PC cluster resources of the Media and Information Technology Center, Yamaguchi University, for the calculation of the electronic structure and thermoelectric properties. This work is partially supported by New Energy and Industrial Technology Development Organization (NEDO).",

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doi = "10.1063/1.3437252",

language = "English",

volume = "107",

journal = "Journal of Applied Physics",

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T1 - First-principles study of type-I and type-VIII Ba8Ga 16Sn30 clathrates

AU - Kono, Yasushi

AU - Ohya, Nobuyuki

AU - Taguchi, Takashi

AU - Suekuni, Koichiro

AU - Takabatake, Toshiro

AU - Yamamoto, Setsuo

AU - Akai, Koji

N1 - Funding Information: The authors would like to acknowledge the PC cluster resources of the Media and Information Technology Center, Yamaguchi University, for the calculation of the electronic structure and thermoelectric properties. This work is partially supported by New Energy and Industrial Technology Development Organization (NEDO).

PY - 2010/6/15

Y1 - 2010/6/15

N2 - 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.

AB - 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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First-principles study of type-I and type-VIII Ba₈Ga ₁₆Sn₃₀ clathrates

Abstract

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