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Phase Boundary Mapping of Tin‐Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency

Wood, Maxwell and Toriyama, Michael Y. and Dugar, Shristi and Male, James and Anand, Shashwat and Stevanović, Vladan and Snyder, G. Jeffrey (2021) Phase Boundary Mapping of Tin‐Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency. Advanced Energy Materials, 11 (20). Art. No. 2100181. ISSN 1614-6832. doi:10.1002/aenm.202100181.

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The thermoelectric material ZnSb utilizes elements that are inexpensive, abundant, and viable for mass production. While a high thermoelectric figure of merit zT, is difficult to achieve in Sn‐doped ZnSb, it is shown that this obstacle is primarily due to shortcomings in reaching high enough carrier concentrations. Sn‐doped samples prepared in different equilibrium phase spaces in the ternary Zn‐Sb‐Sn system are investigated using phase boundary mapping, and a range of achievable carrier concentrations is found in the doped samples. The sample with the highest zT in this study, which is obtained with a carrier concentration of 2 × 10¹⁹ cm⁻³ when the material is in equilibrium with Zn₄Sb₃ and Sn, confirms that the doping efficiency can be controlled by preparing the doped sample in a particular region of the thermodynamic phase diagram. Moreover, density functional theory calculations suggest that the doping efficiency is limited by the solubility of Sn in ZnSb, as opposed to compensation from native defects. Cognizance of thermodynamic conditions is therefore crucial for rationally tuning the carrier concentration, a quantity that is significant for many areas of semiconductor technologies.

Item Type:Article
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URLURL TypeDescription
Wood, Maxwell0000-0003-2758-6155
Male, James0000-0003-4128-0275
Anand, Shashwat0000-0001-8805-1547
Snyder, G. Jeffrey0000-0003-1414-8682
Additional Information:© 2021 Wiley-VCH GmbH. Issue Online: 27 May 2021; Version of Record online: 14 April 2021; Manuscript revised: 04 March 2021; Manuscript received: 18 January 2021. M.W., M.Y.T., and S.D. contributed equally to this work. The authors thank Dr. Anuj Goyal for computational assistance regarding GW band edge shifts of ZnSb. The authors acknowledge the NSF DMREF award #1729487. M.Y.T. acknowledges support from the U.S. Department of Energy through the Computational Science Graduate Fellowship (DOE CSGF) under Grant Number DE‐SC0020347. This research was supported in part through the computational resources and staff contributions provided for the Quest high performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology. The authors acknowledge support from the NASA Science Mission Directorate's Radioisotope Power Systems Thermoelectric Technology Development program. M.W.'s research at the Jet Propulsion Laboratory was supported by an appointment to the NASA Postdoctoral Program, administered by the Universities Space Research Association under contract with the NASA. This work was performed under the following financial assistance award 70NANB19H005 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). The authors declare no conflict of interest. Data Availability Statement. The data that supports the findings of this study are available in the supplementary material of this article.
Funding AgencyGrant Number
National Science FoundationDMR-1729487
Department of Energy (DOE)DE-SC0020347
Northwestern UniversityUNSPECIFIED
NASA Postdoctoral ProgramUNSPECIFIED
National Institute of Standards and Technology (NIST)70NANB19H005
Subject Keywords:defect calculations; dopability; phase‐boundary mapping; thermoelectric; ZnSb
Issue or Number:20
Record Number:CaltechAUTHORS:20210423-164905522
Persistent URL:
Official Citation:Wood, M., Toriyama, M. Y., Dugar, S., Male, J., Anand, S., Stevanović, V., Snyder, G. J., Phase Boundary Mapping of Tin-Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency. Adv. Energy Mater. 2021, 11, 2100181.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:108851
Deposited By: George Porter
Deposited On:26 Apr 2021 22:49
Last Modified:27 May 2021 21:42

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