ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
abx4zintls.pdf (2.38 MB)
0/0

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

preprint
submitted on 21.08.2020 and posted on 24.08.2020 by Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai
Doping remains a bottleneck in discovering novel functional materials for applications such as thermoelectrics (TE) and photovoltaics. The current computational approach to materials discovery is to identify candidates by predicting the functional properties of a pool of known materials, and hope that the candidates can be appropriately doped. What if we could "design" new materials that have the desired functionalities and doping properties? In this work, we use an approach, wherein we perform chemical replacements in a prototype structure, to realize doping by design. We hypothesize that the doping characteristics and functional performance of the prototype structure are translated to the new compounds created by chemical replacements. Discovery of new n-type Zintl phases is desirable for TE; however, n-type Zintl phases are a rarity. We demonstrate our doping design strategy by discovering 7 new, previously-unreported ABX4 Zintl phases that adopt the prototypical KGaSb4 structure. Among the new phases, we computationally confirm that NaAlSb4, NaGaSb4 and CsInSb4 are n-type dopable and potentially exhibit high n-type TE performance, even exceeding that of KGaSb4. Our structure prototyping approach offers a promising route to discover new materials with designed doping and functional properties.

Funding

NRT-HDR: Data and Informatics Graduate Intern-traineeship: Materials at the Atomic Scale (DIGI-MAT)

Directorate for Education & Human Resources

Find out more...

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

Directorate for Mathematical & Physical Sciences

Find out more...

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

Directorate for Mathematical & Physical Sciences

Find out more...

History

Email Address of Submitting Author

prashun.iitm4@gmail.com

Institution

Colorado School of Mines

Country

USA

ORCID For Submitting Author

0000-0001-7866-0672

Declaration of Conflict of Interest

No conflict of interest.

Exports