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Materials 2019, 12(2), 237; https://doi.org/10.3390/ma12020237

Structural and Thermoelectric Properties of Cu Substituted Type I Clathrates Ba8CuxSi~32−xGa~14

1
School of Metallurgy, Northeastern University, Shenyang 110819, China
2
Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstr. 8-10, 1040 Vienna, Austria
3
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
4
Institute of Materials Chemistry, University of Vienna, Währingerstr. 42, 1090 Vienna, Austria
*
Authors to whom correspondence should be addressed.
Received: 25 November 2018 / Revised: 25 December 2018 / Accepted: 8 January 2019 / Published: 11 January 2019
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Abstract

With an attempt to improve the thermoelectric properties of type I clathrates in the Ba-Ga-Si system, we introduce Cu into the framework of the crystal structure. Single crystals are prepared in Ga-flux and characterized by X-ray diffraction techniques and transport measurements for the structural and thermoelectric properties. Our composition analyses show that only a small amount of Cu is determined in the clathrates. The single crystal X-ray diffraction data refinements confirm that Ga atoms prefer the 6c and 24k sites and avoid the 16i sites in the crystal structure. The small amount of Cu affects the crystal structure by compressing the tetrakaidecahedral cage along the direction perpendicular to the six-atom-ring plane. This could be the reason for the high charge carrier concentration, and low electrical resistivity and Seebeck coefficient. We analyze the principal mechanism for our observation and conclude that the Cu substitution can adjust some subtle details of the structure, maintaining the Zintl rule in the type I clathrates. View Full-Text
Keywords: thermoelectric materials; type I clathrate; single crystal growth; single crystal X-ray diffraction thermoelectric materials; type I clathrate; single crystal growth; single crystal X-ray diffraction
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Dong, Y.; Ding, X.; Yan, X.; Zhang, L.; Ju, T.; Liu, C.; Rogl, P.; Paschen, S. Structural and Thermoelectric Properties of Cu Substituted Type I Clathrates Ba8CuxSi~32−xGa~14. Materials 2019, 12, 237.

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