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

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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 languageEnglish
Article number123720
JournalJournal of Applied Physics
Volume107
Issue number12
DOIs
Publication statusPublished - Jun 15 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Kono, Y., Ohya, N., Taguchi, T., Suekuni, K., Takabatake, T., Yamamoto, S., & Akai, K. (2010). First-principles study of type-I and type-VIII Ba8Ga 16Sn30 clathrates. Journal of Applied Physics, 107(12), [123720]. https://doi.org/10.1063/1.3437252