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arXiv · 1707.09456

First-principles study of the thermoelectric properties of Zintl compound KSnSb

S. Huang·H. J. Liu·D. D. Fan·P. H. Jiang·J. H. Liang·G. H. Cao·J. Shi
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Abstract

The unique structure of Zintl phase makes it an ideal system to realize the concept of phonon-glass and electron-crystal in the thermoelectric community. In this work, by combining first-principles calculations and Boltzmann transport theory for both electrons and phonons, we demonstrate that the ZT value of Zintl compound KSnSb can reach ~2.6 at 800 K. Such extraordinary thermoelectric performance originates from the large Seebeck coefficient due to multi-valley band structures and particularly very small lattice thermal conductivity caused by mixed-bond characteristics.

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S. Huang, H. J. Liu, D. D. Fan, P. H. Jiang, J. H. Liang, G. H. Cao, J. Shi. 2017-07-29. First-principles study of the thermoelectric properties of Zintl compound KSnSb. https://arxiv.org/abs/1707.09456

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