Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds

Sun, Jifeng; Singh, David J.

doi:10.1039/c6ta11234j

Title: Thermoelectric properties of AMg₂X₂, AZn₂Sb₂ (A = Ca, Sr, Ba; X = Sb, Bi), and Ba₂ZnX₂ (X = Sb, Bi) Zintl compounds

Journal Article · Mon Apr 03 00:00:00 EDT 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c6ta11234j· OSTI ID:1399476

Sun, Jifeng ^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299

OSTI ID:: 1399476

Journal Information:: Journal of Materials Chemistry. A, Vol. 5, Issue 18; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 70 works

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Advances in Thermoelectric Mg ₃ Sb ₂ and Its Derivatives Shi, Xuemin; Wang, Xiao; Li, Wen Small Methods, Vol. 2, Issue 10 https://doi.org/10.1002/smtd.201800022	journal	July 2018
Enhanced thermoelectric performance of p-type Mg3Sb2 by lithium doping and its tunability in an anionic framework Chen, Chen; Li, Xiaofang; Li, Shan Journal of Materials Science, Vol. 53, Issue 23 https://doi.org/10.1007/s10853-018-2555-2	journal	August 2018
Insights into the design of thermoelectric Mg3Sb2 and its analogs by combining theory and experiment Zhang, Jiawei; Song, Lirong; Iversen, Bo Brummerstedt npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0215-y	journal	July 2019
An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg ₃ Bi ₂ Lee, Jeongjae; Monserrat, Bartomeu; Seymour, Ieuan D. Journal of Materials Chemistry A, Vol. 6, Issue 35 https://doi.org/10.1039/c7ta11181a	journal	January 2018
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Title: Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds

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Title: Thermoelectric properties of AMg₂X₂, AZn₂Sb₂ (A = Ca, Sr, Ba; X = Sb, Bi), and Ba₂ZnX₂ (X = Sb, Bi) Zintl compounds