Issue 7, 2020

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

Abstract

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 predicted phases (KSnBi, RbSnBi, NaGeP) are found 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.

Graphical abstract: Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

Supplementary files

Article information

Article type
Communication
Submitted
06 फरवरी 2020
Accepted
27 अप्रैल 2020
First published
27 अप्रैल 2020

Mater. Horiz., 2020,7, 1809-1818

Author version available

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

P. Gorai, A. Ganose, A. Faghaninia, A. Jain and V. Stevanović, Mater. Horiz., 2020, 7, 1809 DOI: 10.1039/D0MH00197J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements