Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds
Abstract
In this paper, we report a theoretical investigation of the electronic structure and transport properties of eleven Zintl compounds including nine 122 phases (AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi)) and two 212 phases (Ba2ZnX2 (X = Sb, Bi)). The electronic structures and electrical transport properties are studied using ab initio calculations and semi-classical Boltzmann theory within the constant relaxation time approximation. All the compounds are semiconducting. We find that the n-type 122 phases with the CaAl2Si2 structure type show better performance than p-type materials due to the multi-valley degeneracy with anisotropic carrier pockets at and near the conduction band minimum. The pocket anisotropy is beneficial in achieving high conductivity and Seebeck coefficient simultaneously. This mechanism yields substantial improvement in the power factor. Finally, the general performance of 212 phases is inferior to that of the 122 phases, with the Ba2ZnSb2 compound showing better performance.
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1399476
- Grant/Contract Number:
- SC0001299
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 18; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Sun, Jifeng, and Singh, David J. Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds. United States: N. p., 2017.
Web. doi:10.1039/c6ta11234j.
Sun, Jifeng, & Singh, David J. Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds. United States. https://doi.org/10.1039/c6ta11234j
Sun, Jifeng, and Singh, David J. Mon .
"Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds". United States. https://doi.org/10.1039/c6ta11234j. https://www.osti.gov/servlets/purl/1399476.
@article{osti_1399476,
title = {Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds},
author = {Sun, Jifeng and Singh, David J.},
abstractNote = {In this paper, we report a theoretical investigation of the electronic structure and transport properties of eleven Zintl compounds including nine 122 phases (AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi)) and two 212 phases (Ba2ZnX2 (X = Sb, Bi)). The electronic structures and electrical transport properties are studied using ab initio calculations and semi-classical Boltzmann theory within the constant relaxation time approximation. All the compounds are semiconducting. We find that the n-type 122 phases with the CaAl2Si2 structure type show better performance than p-type materials due to the multi-valley degeneracy with anisotropic carrier pockets at and near the conduction band minimum. The pocket anisotropy is beneficial in achieving high conductivity and Seebeck coefficient simultaneously. This mechanism yields substantial improvement in the power factor. Finally, the general performance of 212 phases is inferior to that of the 122 phases, with the Ba2ZnSb2 compound showing better performance.},
doi = {10.1039/c6ta11234j},
journal = {Journal of Materials Chemistry. A},
number = 18,
volume = 5,
place = {United States},
year = {Mon Apr 03 00:00:00 EDT 2017},
month = {Mon Apr 03 00:00:00 EDT 2017}
}
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