First-principles study of type-I and type-VIII Ba8Ga16Sn30 clathrates | Zendy

Yasushi Kono | Zendy; Nobuyuki Ohya | Zendy; Takashi Taguchi | Zendy; Koichiro Suekuni | Zendy; T. Takabatake | Zendy; Setsuo Yamamoto | Zendy; Koji Akai | Zendy

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First-principles study of type-I and type-VIII Ba8Ga16Sn30 clathrates

Author(s) -

Yasushi Kono,

Nobuyuki Ohya,

Takashi Taguchi,

Koichiro Suekuni,

T. Takabatake,

Setsuo Yamamoto,

Koji Akai

Publication year - 2010

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.3437252

Subject(s) - seebeck coefficient , thermoelectric effect , semiconductor , type (biology) , condensed matter physics , electrical resistivity and conductivity , conduction band , electronic band structure , thermoelectric materials , thermal conductivity , thermal conduction , band gap , figure of merit , semimetal , charge carrier , conductivity , materials science , direct and indirect band gaps , chemistry , electron , thermodynamics , physics , optoelectronics , geology , composite material , quantum mechanics , paleontology

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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