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Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

submitted on 07.02.2020, 07:32 and posted on 07.02.2020, 12:57 by Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanovic

Computational prediction of good thermoelectric (TE) performance in several n-type doped Zintl phases, combined with successful experimental realization, has sparked interest in discovering new n-type dopable members of this family of materials. However, most known Zintls are typically only p-type dopable; prior successes in finding n-type Zintl phases have been largely serendipitous. Here, we go beyond previously synthesized Zintl phases and perform chemical substitutions in known n-type dopable ABX Zintl phases to discover new ones. We use first-principles calculations to predict their stability, potential for TE performance as well as their n-type dopability. Using this approach, we find 17 new ABX Zintl phases in the KSnSb structure type that are predicted to be stable. Several of these newly pre- dicted phases (KSnBi, RbSnBi, NaGeP) are predicted to exhibit promising n-type TE performance and are n-type dopable. We propose these compounds for further experimental studies, especially KSnBi and RbSnBi, which are both predicted to be good TE materials with high electron concentrations due to self-doping by native defects, when grown under alkali-rich conditions.


DMREF: Collaborative Research: Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Directorate for Mathematical & Physical Sciences

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Department of Energy Early Career Research Program


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Colorado School of Mines


United States of America

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Declaration of Conflict of Interest

No conflict of interest