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ntype-zintls.pdf (3.12 MB)
A Simple Chemical Guide for Finding Novel n-type Dopable Zintl Pnictide Thermoelectric Materials
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submitted on 10.04.2019 and posted on 10.04.2019by Prashun Gorai, Anuj Goyal, Eric S. Toberer, Vladan Stevanovic
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.