TY - JOUR
T1 - Electronic structure and thermoelectric properties of si-based clathrate compounds
AU - Koga, K.
AU - Suzuki, K.
AU - Fukamoto, M.
AU - Anno, H.
AU - Tanaka, T.
AU - Yamamoto, S.
N1 - Funding Information:
The authors would like to thank Emeritus Prof. M. Matsuura and Prof. K. Akai of Yamaguchi University for valuable comments on the electronic structure calculation, and Prof. T. Koyanagi and Dr. K. Kishimoto of Yamaguchi University for the measurements of thermal conductivity. This work was supported by the Electric Technology Research Foundation of Chugoku, Grant-in-Aid for scientific Research (C) (No. 19560713), the Asahi Glass Foundation, and JTS, CREST.
PY - 2009/7
Y1 - 2009/7
N2 - Thermoelectric properties of Au-substituted Si-based clathrates, Ba 8AuGa 13Si 32 and Ba 6A 2AuGa x Si 45-x (A = Sr, Eu, x = 13, 14), were experimentally and theoretically investigated. The polycrystalline samples of the Au-substituted Si-based clathrates were prepared by using the spark plasma sintering technique. The electronic structure of Ba 6A 2AuGa 13Si 32 was theoretically calculated by ab initio calculations, and the thermoelectric properties of Ba 6A 2AuGa x Si 45-x were estimated through the calculated electronic structure. The effective mass of Ba 6A 2AuGa x Si 45-x was experimentally estimated to be greater than that of Ba 8AuGa 13Si 32. Experimentally observed electronic properties agree with the calculations for Ba 6A 2AuGa x Si 45-x. The maximum ZT value of Ba 6Sr 2AuGa 14Ge 31 is about 0.5 at 850 K. The calculated thermoelectric properties agree very well with the experimental results in the range from room temperature to 900 K.
AB - Thermoelectric properties of Au-substituted Si-based clathrates, Ba 8AuGa 13Si 32 and Ba 6A 2AuGa x Si 45-x (A = Sr, Eu, x = 13, 14), were experimentally and theoretically investigated. The polycrystalline samples of the Au-substituted Si-based clathrates were prepared by using the spark plasma sintering technique. The electronic structure of Ba 6A 2AuGa 13Si 32 was theoretically calculated by ab initio calculations, and the thermoelectric properties of Ba 6A 2AuGa x Si 45-x were estimated through the calculated electronic structure. The effective mass of Ba 6A 2AuGa x Si 45-x was experimentally estimated to be greater than that of Ba 8AuGa 13Si 32. Experimentally observed electronic properties agree with the calculations for Ba 6A 2AuGa x Si 45-x. The maximum ZT value of Ba 6Sr 2AuGa 14Ge 31 is about 0.5 at 850 K. The calculated thermoelectric properties agree very well with the experimental results in the range from room temperature to 900 K.
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U2 - 10.1007/s11664-009-0730-6
DO - 10.1007/s11664-009-0730-6
M3 - Article
AN - SCOPUS:67650502142
SN - 0361-5235
VL - 38
SP - 1427
EP - 1432
JO - Journal of Electronic Materials
JF - Journal of Electronic Materials
IS - 7
ER -