Materials Transactions Online

Materials Transactions, Vol.53 No.04 (2012) pp.636-640
© 2012 The Thermoelectrics Society of Japan

Electronic Structures and Thermoelectric Properties of Sb-Doped Type-VIII Clathrate Ba8Ga16Sn30

Yasushi Kono1, 2, Koji Akai3, Nobuyuki Ohya1, Yuhta Saiga4, Koichiro Suekuni4, Toshiro Takabatake4 and Setsuo Yamamoto2

1DENSO CORPORATION Research Laboratories, Nisshin 470-0111, Japan
2Graduate School of Science and Engineering, Yamaguchi University, Ube 755-8611, Japan
3Media and Information Technology Center, Yamaguchi University, Yamaguchi 753-8511, Japan
4Department of Quantum Matter, ADSM, Hiroshima University, Higashi-Hiroshima 739-8530, Japan

The type-VIII clathrate Ba8Ga16Sn30 shows a high figure of merit (ZT) in the middle temperature range 470-670 K. ZT enhancement through Sb doping has recently been reported in p-type Ba8Ga16Sn30. In this study, calculations to determine the electronic structures and thermoelectric properties of Sb-doped Ba8Ga16Sn30 are performed using the WIEN2k code. The energy derivative of density of states [∂ρ(ε)/∂ε]ε=EF for valence band is lower in the Sb-doped Ba8Ga16Sn30 than in non-Sb-doped one, though the density of states [ρ(ε)]ε=EF of both system are almost the same as that for Ba8Ga16Sn30. Except for the signs, the calculated Seebeck coefficients for the p- and n-type Sb-doped and non-Sb-doped Ba8Ga16Sn30 are similar.

(Received 2010/12/20; Accepted 2012/01/12; Published 2012/03/25)

Keywords: clathrate, type-VIII, antimony, thermoelectric properties, Seebeck coefficient, electrical resistivity, figure of merit, carrier concentration, band structure, density of states, tin-based clathrate

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