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

preprint
submitted on 07.02.2020 and posted on 07.02.2020 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.

Funding

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

History

Email Address of Submitting Author

prashun.iitm4@gmail.com

Institution

Colorado School of Mines

Country

United States of America

ORCID For Submitting Author

0000-0001-7866-0672

Declaration of Conflict of Interest

No conflict of interest

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