ZnSb Polymorphs with Improved Thermoelectric Properties

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• 作者：Maximilian Amsler ; Stefan Goedecker ; Wolfgang G. Zeier ; G. Jeffrey Snyder ; Chris Wolverton ; Laurent Chaput
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：May 10, 2016
• 年：2016
• 卷：28
• 期：9
• 页码：2912-2920
• 全文大小：595K
• 年卷期：0
• ISSN：1520-5002

文摘

Zn_xSb_1–x systems are one of the most promising materials for thermoelectric applications due to their low cost, low toxicity, and high thermoelectric figure of merit. We report the discovery and characterization of novel ZnSb polymorphs with improved thermoelectric properties from a systematic ab initio structural search. The putative ground state at low temperature is a structure with Pbca symmetry. Corresponding electron and phonon transport properties are computed, where the lattice thermal conductivity was accurately obtained through third-order interatomic force constants. At 500 K, both the reduced figure of merit S²/L as well as the lattice thermal conductivity are superior to any previously reported numbers on ZnSb polymorphs, rendering the Pbca phase a promising candidate for an exceptionally good thermoelectric material.