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Issue 33, 2019
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A simple chemical guide for finding novel n-type dopable Zintl pnictide thermoelectric materials

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Abstract

Computations have predicted good thermoelectric performance for a number of Zintl phases when doped n-type. Combined with the successful experimental realization of n-type KGaSb4, KAlSb4, and Mg3Sb2 with zT ≳ 1, this has fueled efforts to discover novel n-type dopable Zintl phases. However, a majority of Zintl phases exhibit strong proclivity toward p-type doping and prior successes in finding n-type dopable Zintls were largely serendipitous. Herein we use modern first-principles defect calculations to study trends in the dopability of Zintl pnictides and find that the average oxidation state of the anion is a useful chemical guide to identify novel n-type dopable phases. Specifically, we observe that Zintl pnictides with average oxidation of the anion near −1 are n-type dopable. The trend is mainly a consequence of the high formation energy of native acceptor defects (e.g. cation vacancies) and the resulting absence of charge (electron) compensation. Using the oxidation state guide in conjunction with a descriptor of thermoelectric performance, we conduct a large-scale materials search and identify promising candidates that are n-type dopable.

Graphical abstract: A simple chemical guide for finding novel n-type dopable Zintl pnictide thermoelectric materials

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Publication details

The article was received on 10 Apr 2019, accepted on 02 Aug 2019 and first published on 02 Aug 2019


Article type: Paper
DOI: 10.1039/C9TA03786A
J. Mater. Chem. A, 2019,7, 19385-19395

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    A simple chemical guide for finding novel n-type dopable Zintl pnictide thermoelectric materials

    P. Gorai, A. Goyal, E. S. Toberer and V. Stevanović, J. Mater. Chem. A, 2019, 7, 19385
    DOI: 10.1039/C9TA03786A

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