Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11and Yb14MgSb11

Christopher J. Perez; Maxwell Wood; Francesco Ricci; Guodong Yu; Trinh Vo; Sabah K. Bux; Geoffroy Hautier; Gian Marco Rignanese; G. Jeffrey Snyder; Susan M. Kauzlarich

doi:10.1126/sciadv.abe9439

Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb₁₄MnSb₁₁and Yb₁₄MgSb₁₁

Christopher J. Perez, Maxwell Wood, Francesco Ricci, Guodong Yu, Trinh Vo, Sabah K. Bux, Geoffroy Hautier, Gian Marco Rignanese, G. Jeffrey Snyder^*, Susan M. Kauzlarich^*

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

The Zintl phases, Yb₁₄MSb₁₁(M = Mn, Mg, Al, Zn), are now some of the highest thermoelectric efficiency p-type materials with stability above 873 K. Yb₁₄MnSb₁₁gained prominence as the first p-type thermoelectric material to double the efficiency of SiGe alloy, the heritage material in radioisotope thermoelectric generators used to power NASA's deep space exploration. This study investigates the solid solution of Yb₁₄Mg_1-xAl_xSb₁₁(0 ≤ x ≤ 1), which enables a full mapping of the metal-to-semiconductor transition. Using a combined theoretical and experimental approach, we show that a second, high valley degeneracy (Nv = 8) band is responsible for the groundbreaking performance of Yb₁₄MSb₁₁. This multiband understanding of the properties provides insight into other thermoelectric systems (La_3-xTe₄, SnTe, Ag₉AlSe₆, and Eu₉CdSb₉), and the model predicts that an increase in carrier concentration can lead to zT > 1.5 in Yb₁₄MSb₁₁systems.

Original language	English (US)
Article number	eabe9439
Journal	Science Advances
Volume	7
Issue number	4
DOIs	https://doi.org/10.1126/sciadv.abe9439
State	Published - Jan 20 2021

Funding

This work was supported by the NSF (DMR-1709382 and DMR-2001156-0) and the NASA Science Missions Directorate's Radioisotope Power Systems Program. Part of this work was conducted at the Jet Propulsion Laboratory California Institute of Technology under contract with the National Aeronautics and Space Administration with funding from the Science Mission Directorate's Radioisotope Power Systems program. G.Y. and F.R. acknowledge financial support from the F.R.S.-FNRS project HTBaSE (contract no. PDR-T.1071.15) and the Low Cost ThermoElectric Devices (LOCOTED) project funded by the Région Wallonne (Programmes FEDER). Computational resources have been provided by the supercomputing facilities of the Consortium des Equipements de Calcul Intensif en Fédération Wallonie-Bruxelles de (CECI) funded by the F.R.S.-FNRS, and the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under the grant agreement number 1117545.

ASJC Scopus subject areas

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10.1126/sciadv.abe9439

Cite this

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title = "Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11and Yb14MgSb11",

abstract = "The Zintl phases, Yb14MSb11(M = Mn, Mg, Al, Zn), are now some of the highest thermoelectric efficiency p-type materials with stability above 873 K. Yb14MnSb11gained prominence as the first p-type thermoelectric material to double the efficiency of SiGe alloy, the heritage material in radioisotope thermoelectric generators used to power NASA's deep space exploration. This study investigates the solid solution of Yb14Mg1-xAlxSb11(0 ≤ x ≤ 1), which enables a full mapping of the metal-to-semiconductor transition. Using a combined theoretical and experimental approach, we show that a second, high valley degeneracy (Nv = 8) band is responsible for the groundbreaking performance of Yb14MSb11. This multiband understanding of the properties provides insight into other thermoelectric systems (La3-xTe4, SnTe, Ag9AlSe6, and Eu9CdSb9), and the model predicts that an increase in carrier concentration can lead to zT > 1.5 in Yb14MSb11systems.",

author = "Perez, {Christopher J.} and Maxwell Wood and Francesco Ricci and Guodong Yu and Trinh Vo and Bux, {Sabah K.} and Geoffroy Hautier and Rignanese, {Gian Marco} and Snyder, {G. Jeffrey} and Kauzlarich, {Susan M.}",

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AU - Perez, Christopher J.

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AU - Ricci, Francesco

AU - Yu, Guodong

AU - Vo, Trinh

AU - Bux, Sabah K.

AU - Hautier, Geoffroy

AU - Rignanese, Gian Marco

AU - Snyder, G. Jeffrey

AU - Kauzlarich, Susan M.

PY - 2021/1/20

Y1 - 2021/1/20

N2 - The Zintl phases, Yb14MSb11(M = Mn, Mg, Al, Zn), are now some of the highest thermoelectric efficiency p-type materials with stability above 873 K. Yb14MnSb11gained prominence as the first p-type thermoelectric material to double the efficiency of SiGe alloy, the heritage material in radioisotope thermoelectric generators used to power NASA's deep space exploration. This study investigates the solid solution of Yb14Mg1-xAlxSb11(0 ≤ x ≤ 1), which enables a full mapping of the metal-to-semiconductor transition. Using a combined theoretical and experimental approach, we show that a second, high valley degeneracy (Nv = 8) band is responsible for the groundbreaking performance of Yb14MSb11. This multiband understanding of the properties provides insight into other thermoelectric systems (La3-xTe4, SnTe, Ag9AlSe6, and Eu9CdSb9), and the model predicts that an increase in carrier concentration can lead to zT > 1.5 in Yb14MSb11systems.

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