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

Shuai, Jing; Geng, Huiyuan; Lan, Yucheng; Zhu, Zhuan; Wang, Chao; Liu, Zihang; Bao, Jiming; Chu, Ching-Wu; Sui, Jiehe; Ren, Zhifeng

doi:10.1073/pnas.1608794113

Title: 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 Article · Wed Jul 06 00:00:00 EDT 2016 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1608794113· OSTI ID:1260848

Shuai, Jing ^[1]; Geng, Huiyuan ^[2]; Lan, Yucheng ^[3]; Zhu, Zhuan ^[4]; Wang, Chao ^[5]; Liu, Zihang ^[6]; Bao, Jiming ^[4]; Chu, Ching-Wu ^[7]; Sui, Jiehe ^[2]; Ren, Zhifeng ^[1]

Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, TX 77204,
School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001, China,
Department of Physics and Engineering Physics, Morgan State University, Baltimore, MD 21251,
Department of Mechanical Engineering, University of Houston, Houston, TX 77204,
State Key Lab of Electronic Thin Film and Integrated Device, University of Electric Science and Technology of China, Chengdu 611731, China,
Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, TX 77204,, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001, China,
Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, TX 77204,, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Significance The search for high-efficiency thermoelectric materials encompasses many classes of semiconductors. Zintl phases are attractive thermoelectric materials for thermoelectric applications. Here, we report the high thermoelectric performance of the rarely studied bismuth (Bi)-based Zintl phases (Eu _0.5 Yb _0.5 ) _1−x Ca _x Mg ₂ Bi ₂ with the record figure-of-merit ZT as high as 1.3 at 873 K. This ZT value is, to our knowledge, the highest ever reported in CaAl ₂ Si ₂ -based structures, especially compared with the best antimony (Sb)-based YbZn _0.4 Cd _1.6 Sb ₂ compound. Because Sb-based Zintl compounds have been studied for many decades, this Bi-based Zintl phase with high thermoelectric properties could be a good thermoelectric material candidate in the future.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-13ER46917; SC0010831

OSTI ID:: 1260848

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 113 Journal Issue: 29; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 128 works

Citation information provided by
Web of Science

References (51)

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials Fu, Chenguang; Bai, Shengqiang; Liu, Yintu Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9144	journal	September 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
High performance bulk thermoelectrics via a panoscopic approach He, Jiaqing; Kanatzidis, Mercouri G.; Dravid, Vinayak P. Materials Today, Vol. 16, Issue 5 https://doi.org/10.1016/j.mattod.2013.05.004	journal	May 2013
Structure and Properties of Single Crystalline CaMg ₂ Bi ₂ , EuMg ₂ Bi ₂ , and YbMg ₂ Bi ₂ May, Andrew F.; McGuire, Michael A.; Singh, David J. Inorganic Chemistry, Vol. 50, Issue 21 https://doi.org/10.1021/ic2016808	journal	November 2011
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1419	journal	October 2012
Beneficial Contribution of Alloy Disorder to Electron and Phonon Transport in Half-Heusler Thermoelectric Materials Xie, Hanhui; Wang, Heng; Pei, Yanzhong Advanced Functional Materials, Vol. 23, Issue 41 https://doi.org/10.1002/adfm.201300663	journal	April 2013
High Band Degeneracy Contributes to High Thermoelectric Performance in p-Type Half-Heusler Compounds Fu, Chenguang; Zhu, Tiejun; Pei, Yanzhong Advanced Energy Materials, Vol. 4, Issue 18 https://doi.org/10.1002/aenm.201400600	journal	August 2014
The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators† Chasmar, R. P.; Stratton, R. Journal of Electronics and Control, Vol. 7, Issue 1 https://doi.org/10.1080/00207215908937186	journal	July 1959
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Electronic and transport properties of zintl phase Ae Mg ₂ Pn ₂ , Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg ₃ Sb ₂ Singh, David J.; Parker, David Journal of Applied Physics, Vol. 114, Issue 14 https://doi.org/10.1063/1.4824465	journal	October 2013
Thermoelectric properties of semi-conducting compound Zn4Sb3 Chitroub, M.; Besse, F.; Scherrer, H. Journal of Alloys and Compounds, Vol. 460, Issue 1-2 https://doi.org/10.1016/j.jallcom.2007.06.051	journal	July 2008
Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb ₁₄ Mn _{1− x} Al _x Sb ₁₁ Toberer, Eric S.; Cox, Catherine A.; Brown, Shawna R. Advanced Functional Materials, Vol. 18, Issue 18 https://doi.org/10.1002/adfm.200800298	journal	September 2008
Designing high-performance layered thermoelectric materials through orbital engineering Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10892	journal	March 2016
New Directions for Low-Dimensional Thermoelectric Materials Dresselhaus, M. S.; Chen, G.; Tang, M. Y. Advanced Materials, Vol. 19, Issue 8, p. 1043-1053 https://doi.org/10.1002/adma.200600527	journal	April 2007
Current progress and future challenges in thermoelectric power generation: From materials to devices Liu, Weishu; Jie, Qing; Kim, Hee Seok Acta Materialia, Vol. 87 https://doi.org/10.1016/j.actamat.2014.12.042	journal	April 2015
Strain field fluctuation effects on lattice thermal conductivity of ZrNiSn-based thermoelectric compounds Yang, J.; Meisner, G. P.; Chen, L. Applied Physics Letters, Vol. 85, Issue 7 https://doi.org/10.1063/1.1783022	journal	August 2004
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Band Engineering of Thermoelectric Materials Pei, Yanzhong; Wang, Heng; Snyder, G. J. Advanced Materials, Vol. 24, Issue 46 https://doi.org/10.1002/adma.201202919	journal	October 2012
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
A new generation of p-type didymium skutterudites with high ZT Rogl, G.; Grytsiv, A.; Rogl, P. Intermetallics, Vol. 19, Issue 4 https://doi.org/10.1016/j.intermet.2010.12.001	journal	April 2011
Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of $n$ -Type ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Solid Solutions Liu, Wei; Tan, Xiaojian; Yin, Kang Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.166601	journal	April 2012
Ab initio Calculations of Intrinsic Point Defects in ZnSb Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo B. Chemistry of Materials, Vol. 24, Issue 11 https://doi.org/10.1021/cm300642t	journal	May 2012
Electrical and thermal transport properties of Pb-based chalcogenides: PbTe, PbSe, and PbS Pei, Yan-Ling; Liu, Yong Journal of Alloys and Compounds, Vol. 514 https://doi.org/10.1016/j.jallcom.2011.10.036	journal	February 2012
Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View Tritt, Terry M.; Subramanian, M. A. MRS Bulletin, Vol. 31, Issue 3 https://doi.org/10.1557/mrs2006.44	journal	March 2006
Thermoelectric Cooling and Power Generation DiSalvo, F. J. Science, Vol. 285, Issue 5428, p. 703-706 https://doi.org/10.1126/science.285.5428.703	journal	July 1999
Thermoelectricity Tuomi, Donald Journal of The Electrochemical Society, Vol. 131, Issue 9 https://doi.org/10.1149/1.2116027	journal	January 1984
A new type of thermoelectric material, EuZn2Sb2 Zhang, Hui; Zhao, Jing-Tai; Grin, Yu. The Journal of Chemical Physics, Vol. 129, Issue 16 https://doi.org/10.1063/1.3001608	journal	October 2008
Zintl Phases as Thermoelectric Materials: Tuned Transport Properties of the Compounds CaxYb1-xZn2Sb2 Gascoin, F.; Ottensmann, S.; Stark, D. Advanced Functional Materials, Vol. 15, Issue 11 https://doi.org/10.1002/adfm.200500043	journal	November 2005
Thermoelectric transport properties of CaMg $_{2}$ Bi $_{2}$ , EuMg $_{2}$ Bi $_{2}$ , and YbMg $_{2}$ Bi $_{2}$ May, Andrew F.; McGuire, Michael A.; Singh, David J. Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035202	journal	January 2012
Model for Lattice Thermal Conductivity at Low Temperatures Callaway, Joseph Physical Review, Vol. 113, Issue 4 https://doi.org/10.1103/PhysRev.113.1046	journal	February 1959
Yb ₁₄ MnSb ₁₁ : New High Efficiency Thermoelectric Material for Power Generation Brown, Shawna R.; Kauzlarich, Susan M.; Gascoin, Franck Chemistry of Materials, Vol. 18, Issue 7 https://doi.org/10.1021/cm060261t	journal	April 2006
Site preferences and bond length differences in CaAl2Si2-type Zintl compounds Zheng, Chong.; Hoffmann, Roald.; Nesper, Reinhard. Journal of the American Chemical Society, Vol. 108, Issue 8 https://doi.org/10.1021/ja00268a027	journal	April 1986
Thermoelectrics with Earth Abundant Elements: High Performance p-type PbS Nanostructured with SrS and CaS Zhao, Li-Dong; He, Jiaqing; Wu, Chun-I Journal of the American Chemical Society, Vol. 134, Issue 18 https://doi.org/10.1021/ja301772w	journal	April 2012
Lower limit to the lattice thermal conductivity of nanostructured Bi2Te3-based materials Chiritescu, Catalin; Mortensen, Clay; Cahill, David G. Journal of Applied Physics, Vol. 106, Issue 7 https://doi.org/10.1063/1.3226884	journal	October 2009
Thermoelectric properties of YbxEu1−xCd2Sb2 Zhang, H.; Fang, L.; Tang, M. -B. The Journal of Chemical Physics, Vol. 133, Issue 19 https://doi.org/10.1063/1.3501370	journal	November 2010
Theory of the Variations in Paramagnetic Anisotropy Among Different Salts of the Iron Group Van Vleck, J. H. Physical Review, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRev.41.208	journal	July 1932
Materials for thermoelectric energy conversion Wood, C Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539 https://doi.org/10.1088/0034-4885/51/4/001	journal	April 1988
Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems Bell, L. E. Science, Vol. 321, Issue 5895, p. 1457-1461 https://doi.org/10.1126/science.1158899	journal	September 2008
Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu) Toberer, Eric S.; May, Andrew F.; Melot, Brent C. Dalton Trans., Vol. 39, Issue 4 https://doi.org/10.1039/B914172C	journal	January 2010
Preparation and thermoelectric properties of semiconducting Zn4Sb3 Caillat, T.; Fleurial, J. -P.; Borshchevsky, A. Journal of Physics and Chemistry of Solids, Vol. 58, Issue 7 https://doi.org/10.1016/S0022-3697(96)00228-4	journal	July 1997
Synthesis and characterization of the divalent samarium Zintl-phases SmMg2Bi2 and SmMg2Sb2 Ramirez, D.; Gallagher, A.; Baumbach, R. Journal of Solid State Chemistry, Vol. 231 https://doi.org/10.1016/j.jssc.2015.08.039	journal	November 2015
Nonstoichiometry in the Zintl Phase Yb _1−δ Zn ₂ Sb ₂ as a Route to Thermoelectric Optimization Zevalkink, Alex; Zeier, Wolfgang G.; Cheng, Ethan Chemistry of Materials, Vol. 26, Issue 19 https://doi.org/10.1021/cm502588r	journal	September 2014
Ferromagnetism and Its Stability in the Diluted Magnetic Semiconductor (In, Mn)As Akai, H. Physical Review Letters, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevLett.81.3002	journal	October 1998
Fragment formalism in main-group solids: applications to aluminum boride (AlB2), calcium aluminum silicide (CaAl2Si2), barium-aluminum (BaAl4), and related materials Burdett, Jeremy K.; Miller, Gordon J. Chemistry of Materials, Vol. 2, Issue 1 https://doi.org/10.1021/cm00007a004	journal	January 1990
Thermoelectric properties of Bi-based Zintl compounds Ca _1−x Yb _x Mg ₂ Bi ₂ Shuai, Jing; Liu, Zihang; Kim, Hee Seok Journal of Materials Chemistry A, Vol. 4, Issue 11 https://doi.org/10.1039/C6TA00507A	journal	January 2016
Synthesis and high thermoelectric efficiency of Zintl phase YbCd2−xZnxSb2 Wang, Xiao-Jun; Tang, Mei-Bo; Chen, Hao-Hong Applied Physics Letters, Vol. 94, Issue 9 https://doi.org/10.1063/1.3040321	journal	March 2009
Local moment disorder in ferromagnetic alloys Akai, H.; Dederichs, P. H. Physical Review B, Vol. 47, Issue 14 https://doi.org/10.1103/PhysRevB.47.8739	journal	April 1993
The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions Wang, Heng; LaLonde, Aaron D.; Pei, Yanzhong Advanced Functional Materials, Vol. 23, Issue 12 https://doi.org/10.1002/adfm.201201576	journal	October 2012
Lithium Doping to Enhance Thermoelectric Performance of MgAgSb with Weak Electron-Phonon Coupling Liu, Zihang; Wang, Yumei; Mao, Jun Advanced Energy Materials, Vol. 6, Issue 7 https://doi.org/10.1002/aenm.201502269	journal	January 2016
Thermoelectric performance of NiyMo3Sb7−xTex (y≤0.1, 1.5≤x≤1.7) Xu, H.; Kleinke, K. M.; Holgate, T. Journal of Applied Physics, Vol. 105, Issue 5 https://doi.org/10.1063/1.3086641	journal	March 2009

Similar Records

Thermoelectric properties of Zintl compound Ca_1-xNa_xMg₂Bi_1.98

Journal Article · Tue May 03 00:00:00 EDT 2016 · Applied Physics Letters · OSTI ID:1260848

Shuai, Jing; Kim, Hee Seok; Liu, Zihang; +3 more

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM₂Sb₂ (A = Ba, Sr; M = Zn, Cd)

Journal Article · Mon May 15 00:00:00 EDT 2023 · Chemistry of Materials · OSTI ID:1260848

Jeong, Jiwon; Shim, Daewon; Yox, Philip; +5 more

Zintl-phase Eu ₂ ZnSb ₂ : A promising thermoelectric material with ultralow thermal conductivity

Journal Article · Mon Feb 04 00:00:00 EST 2019 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1260848

Chen, Chen; Xue, Wenhua; Li, Shan; +11 more

Title: 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

Citation Formats

References (51)

Similar Records

Related Subjects

Title: 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