skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping

 [1];  [2];  [2];  [3];  [4];  [5];  [3];  [4];  [2];  [1]
  1. Department of Applied Physics and Materials Science, California Institute of Technology, 1200 E. California Blvd Pasadena CA 91125 USA, Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive Evanston IL 60208 USA
  2. Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive Evanston IL 60208 USA
  3. Department of Physics and Atmospheric Science, Dalhousie University, 6274 Coburg Rd. Halifax Nova Scotia B3H 4R2 Canada
  4. Thermal Energy Conversion Technologies Group, NASA's Jet Propulsion Laboratory, 4800 Oak Grove Drive Pasadena CA 91109 USA
  5. Department of Chemical Engineering and Materials Science, Michigan State University, 428 S. Shaw Lane East Lansing MI 48824 USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Advanced Functional Materials
Additional Journal Information:
Journal Name: Advanced Functional Materials Journal Volume: 27 Journal Issue: 20; Journal ID: ISSN 1616-301X
Wiley Blackwell (John Wiley & Sons)
Country of Publication:

Citation Formats

Ohno, Saneyuki, Aydemir, Umut, Amsler, Maximilian, Pöhls, Jan-Hendrik, Chanakian, Sevan, Zevalkink, Alex, White, Mary Anne, Bux, Sabah K., Wolverton, Chris, and Snyder, G. Jeffrey. Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping. Germany: N. p., 2017. Web. doi:10.1002/adfm.201606361.
Ohno, Saneyuki, Aydemir, Umut, Amsler, Maximilian, Pöhls, Jan-Hendrik, Chanakian, Sevan, Zevalkink, Alex, White, Mary Anne, Bux, Sabah K., Wolverton, Chris, & Snyder, G. Jeffrey. Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping. Germany. doi:10.1002/adfm.201606361.
Ohno, Saneyuki, Aydemir, Umut, Amsler, Maximilian, Pöhls, Jan-Hendrik, Chanakian, Sevan, Zevalkink, Alex, White, Mary Anne, Bux, Sabah K., Wolverton, Chris, and Snyder, G. Jeffrey. Wed . "Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping". Germany. doi:10.1002/adfm.201606361.
title = {Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping},
author = {Ohno, Saneyuki and Aydemir, Umut and Amsler, Maximilian and Pöhls, Jan-Hendrik and Chanakian, Sevan and Zevalkink, Alex and White, Mary Anne and Bux, Sabah K. and Wolverton, Chris and Snyder, G. Jeffrey},
abstractNote = {},
doi = {10.1002/adfm.201606361},
journal = {Advanced Functional Materials},
number = 20,
volume = 27,
place = {Germany},
year = {2017},
month = {3}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/adfm.201606361

Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Atomic Interactions in the p-Type Clathrate I Ba 8 Au 5.3 Ge 40.7
journal, February 2011

  • Zhang, Hui; Borrmann, Horst; Oeschler, Niels
  • Inorganic Chemistry, Vol. 50, Issue 4
  • DOI: 10.1021/ic1016559

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ca 3 AlSb 3 : an inexpensive, non-toxic thermoelectric material for waste heat recovery
journal, January 2011

  • Zevalkink, Alex; Toberer, Eric S.; Zeier, Wolfgang G.
  • Energy Environ. Sci., Vol. 4, Issue 2
  • DOI: 10.1039/C0EE00517G

Thermoelectric properties of Sr3GaSb3 – a chain-forming Zintl compound
journal, January 2012

  • Zevalkink, Alex; Zeier, Wolfgang G.; Pomrehn, Gregory
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22378c

Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties
journal, June 2004

  • Snyder, G. Jeffrey; Christensen, Mogens; Nishibori, Eiji
  • Nature Materials, Vol. 3, Issue 7
  • DOI: 10.1038/nmat1154

High Temperature Thermoelectric Properties of Yb 14 MnSb 11 Prepared from Reaction of MnSb with the Elements
journal, August 2015

Composition and the thermoelectric performance of β-Zn4Sb3
journal, January 2010

  • Toberer, Eric S.; Rauwel, Protima; Gariel, Sylvain
  • Journal of Materials Chemistry, Vol. 20, Issue 44
  • DOI: 10.1039/c0jm02011g

Ultralow Thermal Conductivity in Disordered, Layered WSe2 Crystals
journal, January 2007

Enhanced thermoelectric properties of the Zintl phase BaGa 2 Sb 2 via doping with Na or K
journal, January 2016

  • Aydemir, Umut; Zevalkink, Alex; Ormeci, Alim
  • Journal of Materials Chemistry A, Vol. 4, Issue 5
  • DOI: 10.1039/C5TA07612A

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Thermoelectric properties of Zn-doped Ca5In2Sb6
journal, January 2013

  • Zevalkink, Alex; Swallow, Jessica; Snyder, G. Jeffrey
  • Dalton Transactions, Vol. 42, Issue 26
  • DOI: 10.1039/c3dt50428j

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators†
journal, July 1959

Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Filled skutterudite antimonides: Electron crystals and phonon glasses
journal, December 1997

Higher thermoelectric performance of Zintl phases (Eu 0.5 Yb 0.5 ) 1−x Ca x Mg 2 Bi 2 by band engineering and strain fluctuation
journal, July 2016

  • Shuai, Jing; Geng, Huiyuan; Lan, Yucheng
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 29
  • DOI: 10.1073/pnas.1608794113

Ultra-Low Thermal Conductivity in W/Al2O3 Nanolaminates
journal, February 2004

Measuring thermoelectric transport properties of materials
journal, January 2015

  • Borup, Kasper A.; de Boor, Johannes; Wang, Heng
  • Energy & Environmental Science, Vol. 8, Issue 2
  • DOI: 10.1039/C4EE01320D

Strain field fluctuation effects on lattice thermal conductivity of ZrNiSn-based thermoelectric compounds
journal, August 2004

  • Yang, J.; Meisner, G. P.; Chen, L.
  • Applied Physics Letters, Vol. 85, Issue 7
  • DOI: 10.1063/1.1783022

Zintl Phases: Transitions between Metallic and Ionic Bonding
journal, September 1973

  • Schäfer, Herbert; Eisenmann, Brigitte; Müller, Wiking
  • Angewandte Chemie International Edition in English, Vol. 12, Issue 9
  • DOI: 10.1002/anie.197306941

Tuning the Thermoelectric Properties of Ca 9 Zn 4+ x Sb 9 by Controlled Doping on the Interstitial Structure
journal, September 2016

Solubility design leading to high figure of merit in low-cost Ce-CoSb3 skutterudites
journal, July 2015

  • Tang, Yinglu; Hanus, Riley; Chen, Sinn-wen
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8584

Band Engineering of Thermoelectric Materials
journal, October 2012

Thermal Resistance due to Point Defects at High Temperatures
journal, July 1960

Transport Properties of Bulk Thermoelectrics—An International Round-Robin Study, Part I: Seebeck Coefficient and Electrical Resistivity
journal, January 2013

  • Wang, Hsin; Porter, Wallace D.; Böttner, Harald
  • Journal of Electronic Materials, Vol. 42, Issue 4
  • DOI: 10.1007/s11664-012-2396-8

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Improved Thermoelectric Performance in Yb 14 Mn 1− x Zn x Sb 11 by the Reduction of Spin-Disorder Scattering
journal, May 2008

  • Brown, Shawna R.; Toberer, Eric S.; Ikeda, Teruyuki
  • Chemistry of Materials, Vol. 20, Issue 10
  • DOI: 10.1021/cm703616q

Yb 9 Zn 4 Bi 9 :  Extension of the Zintl Concept to the Mixed-Valent Spectator Cations
journal, December 2001

  • Kim, Sung-Jin; Salvador, Jim; Bilc, Daniel
  • Journal of the American Chemical Society, Vol. 123, Issue 50
  • DOI: 10.1021/ja0168965

Intermetallische Verbindungen
journal, January 1939

Phonon engineering through crystal chemistry
journal, January 2011

  • Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry, Vol. 21, Issue 40
  • DOI: 10.1039/c1jm11754h

Probing the Limits of the Zintl Concept:  Structure and Bonding in Rare-Earth and Alkaline-Earth Zinc-Antimonides Yb 9 Zn 4+ x Sb 9 and Ca 9 Zn 4.5 Sb 9
journal, August 2004

  • Bobev, Svilen; Thompson, Joe D.; Sarrao, John L.
  • Inorganic Chemistry, Vol. 43, Issue 16
  • DOI: 10.1021/ic049836j

Characterization and analysis of thermoelectric transport in n -type Ba 8 Ga 16 x Ge 30 + x
journal, September 2009

First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors
journal, February 2012

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

  • Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
  • Nature, Vol. 508, Issue 7496, p. 373-377
  • DOI: 10.1038/nature13184

Engineering half-Heusler thermoelectric materials using Zintl chemistry
journal, May 2016

  • Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy
  • Nature Reviews Materials, Vol. 1, Issue 6
  • DOI: 10.1038/natrevmats.2016.32

Origins of ultralow thermal conductivity in bulk [6,6]-phenyl-C 61 -butyric acid methyl ester (PCBM)
journal, January 2016

  • Pöhls, Jan-Hendrik; Johnson, Michel B.; White, Mary Anne
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 2
  • DOI: 10.1039/C5CP06575E

Recommendations for accurate heat capacity measurements using a Quantum Design physical property measurement system
journal, February 2007

Coinage-Metal-Stuffed Eu 9 Cd 4 Sb 9 : Metallic Compounds with Anomalous Low Thermal Conductivities
journal, October 2015

Lattice Vibrations and Heat Transport in Crystals and Glasses
journal, October 1988

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials
journal, February 2010

  • Toberer, Eric S.; May, Andrew F.; Snyder, G. Jeffrey
  • Chemistry of Materials, Vol. 22, Issue 3
  • DOI: 10.1021/cm901956r

Thinking Like a Chemist: Intuition in Thermoelectric Materials
journal, April 2016

  • Zeier, Wolfgang G.; Zevalkink, Alex; Gibbs, Zachary M.
  • Angewandte Chemie International Edition, Vol. 55, Issue 24
  • DOI: 10.1002/anie.201508381

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Thermoelectric properties of the Ca 5 Al 2−x In x Sb 6 solid solution
journal, January 2014

  • Zevalkink, Alex; Swallow, Jessica; Ohno, Saneyuki
  • Dalton Trans., Vol. 43, Issue 42
  • DOI: 10.1039/C4DT02206H

Estimation of the thermal band gap of a semiconductor from seebeck measurements
journal, July 1999

Measurement of the electrical resistivity and Hall coefficient at high temperatures
journal, December 2012

  • Borup, Kasper A.; Toberer, Eric S.; Zoltan, Leslie D.
  • Review of Scientific Instruments, Vol. 83, Issue 12
  • DOI: 10.1063/1.4770124

Structural effects on the lattice thermal conductivity of ternary antimony- and bismuth-containing chalcogenide semiconductors
journal, May 2010

  • Skoug, Eric J.; Cain, Jeffrey D.; Morelli, Donald T.
  • Applied Physics Letters, Vol. 96, Issue 18
  • DOI: 10.1063/1.3425886

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008

Zintl phases for thermoelectric devices
journal, January 2007

  • Kauzlarich, Susan M.; Brown, Shawna R.; Jeffrey Snyder, G.
  • Dalton Transactions, Issue 21
  • DOI: 10.1039/b702266b

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015

  • Li, C. W.; Hong, J.; May, A. F.
  • Nature Physics, Vol. 11, Issue 12
  • DOI: 10.1038/nphys3492

Preparation and thermoelectric properties of semiconducting Zn4Sb3
journal, July 1997

  • Caillat, T.; Fleurial, J. -P.; Borshchevsky, A.
  • Journal of Physics and Chemistry of Solids, Vol. 58, Issue 7
  • DOI: 10.1016/S0022-3697(96)00228-4

Isotropic Conduction Network and Defect Chemistry in Mg 3+ δ Sb 2 -Based Layered Zintl Compounds with High Thermoelectric Performance
journal, September 2016

  • Tamaki, Hiromasa; Sato, Hiroki K.; Kanno, Tsutomu
  • Advanced Materials, Vol. 28, Issue 46
  • DOI: 10.1002/adma.201603955

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Thermoelectric properties of the Yb 9 Mn 4.2−x Zn x Sb 9 solid solutions
journal, January 2014

  • Ohno, Saneyuki; Zevalkink, Alexandra; Takagiwa, Yoshiki
  • J. Mater. Chem. A, Vol. 2, Issue 20
  • DOI: 10.1039/C4TA00539B

Temperature dependent solubility of Yb in Yb–CoSb3 skutterudite and its effect on preparation, optimization and lifetime of thermoelectrics
journal, March 2015

Defect-Controlled Electronic Properties in A Zn 2 Sb 2 Zintl Phases
journal, February 2014

  • Pomrehn, Gregory S.; Zevalkink, Alex; Zeier, Wolfgang G.
  • Angewandte Chemie International Edition, Vol. 53, Issue 13
  • DOI: 10.1002/anie.201311125

Structural Variability versus Structural Flexibility. A Case Study of Eu 9 Cd 4+ x Sb 9 and Ca 9 Mn 4+ x Sb 9 ( x1 / 2 )
journal, November 2014

  • Liu, Xiao-Cun; Wu, Zhen; Xia, Sheng-Qing
  • Inorganic Chemistry, Vol. 54, Issue 3
  • DOI: 10.1021/ic5023505

Darstellung und Kristallstruktur von Ca9Mn4Bi9 und Ca9Zn4Bi9 /Preparation and Crystal Structure of Ca9Mn4Bi9 and Ca9Zn4Bi9
journal, September 1979

  • Brechtel, Erwin; Cordier, Gerhard; Schafer, Herbert
  • Zeitschrift für Naturforschung B, Vol. 34, Issue 9
  • DOI: 10.1515/znb-1979-0912

WinCSD : software package for crystallographic calculations (Version 4)
journal, March 2014

Spin-Disorder Scattering and Magnetoresistance of Magnetic Semiconductors
journal, April 1968

Thermoelectric properties and electronic structure of Zintl compound BaZn2Sb2
journal, June 2007

  • Wang, Xiao-Jun; Tang, Mei-Bo; Zhao, Jing-Tai
  • Applied Physics Letters, Vol. 90, Issue 23
  • DOI: 10.1063/1.2746408

Synthesis and high thermoelectric efficiency of Zintl phase YbCd2−xZnxSb2
journal, March 2009

  • Wang, Xiao-Jun; Tang, Mei-Bo; Chen, Hao-Hong
  • Applied Physics Letters, Vol. 94, Issue 9
  • DOI: 10.1063/1.3040321

Thermoelectric properties of type-VIII clathrate Ba8Ga16Sn30 doped with Cu
journal, October 2012

Thermoelectric Enhancement in BaGa 2 Sb 2 by Zn Doping
journal, February 2015

  • Aydemir, Umut; Zevalkink, Alex; Ormeci, Alim
  • Chemistry of Materials, Vol. 27, Issue 5
  • DOI: 10.1021/cm5042937

The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions
journal, October 2012

  • Wang, Heng; LaLonde, Aaron D.; Pei, Yanzhong
  • Advanced Functional Materials, Vol. 23, Issue 12
  • DOI: 10.1002/adfm.201201576

Copper ion liquid-like thermoelectrics
journal, March 2012

  • Liu, Huili; Shi, Xun; Xu, Fangfang
  • Nature Materials, Vol. 11, Issue 5, p. 422-425
  • DOI: 10.1038/nmat3273

Macroscopic thermoelectric inhomogeneities in (AgSbTe2)x(PbTe)1−x
journal, October 2005

  • Chen, Nancy; Gascoin, Franck; Snyder, G. Jeffrey
  • Applied Physics Letters, Vol. 87, Issue 17
  • DOI: 10.1063/1.2056590

A high temperature apparatus for measurement of the Seebeck coefficient
journal, June 2011

  • Iwanaga, Shiho; Toberer, Eric S.; LaLonde, Aaron
  • Review of Scientific Instruments, Vol. 82, Issue 6
  • DOI: 10.1063/1.3601358

Thermoelectric properties of copper selenide with ordered selenium layer and disordered copper layer
journal, May 2012