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Journal of Advanced Ceramics 2022, 11(10): 1604-1612 https://doi.org/10.1007/s40145-022-0634-y
Research Article | Open Access | Issue | Published: 15 September 2022

Planar Zintl-phase high-temperature thermoelectric materials XCuSb (X = Ca, Sr, Ba) with low lattice thermal conductivity

Show Author's Information Sikang ZHENGa,  Kunling PENGe,  Shijuan XIAOa,  Zizhen ZHOUa( ),  Xu LUa,  Guang HANc,  Bin ZHANGa,d( ),  Guoyu WANGb,  Xiaoyuan ZHOUa,d( )
College of Physics and Center of Quantum Materials & Devices, Chongqing University, Chongqing 401331, China
Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China
College of Materials Science and Engineering, Chongqing University, Chongqing 400045, China
Analytical and Testing Center, Chongqing University, Chongqing 401331, China
Interdisciplinary Center for Fundamental and Frontier Sciences, Nanjing University of Science and Technology, Jiangyin 214443, China
Keywords:
thermoelectric materials, Zintl-phase, honeycomb lattice, intrinsic low κL
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ZHENG S, PENG K, XIAO S, et al. Planar Zintl-phase high-temperature thermoelectric materials XCuSb (X = Ca, Sr, Ba) with low lattice thermal conductivity. Journal of Advanced Ceramics, 2022, 11(10): 1604-1612. https://doi.org/10.1007/s40145-022-0634-y
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Abstract Full text Electronic supplementary material About this article

A recent discovery of high-performance Mg3Sb2 has ignited tremendous research activities in searching for novel Zintl-phase compounds as promising thermoelectric materials. Herein, a series of planar Zintl-phase XCuSb (X = Ca, Sr, Ba) thermoelectric materials are developed by vacuum induction melting. All these compounds exhibit high carrier mobilities and intrinsic low lattice thermal conductivities (below 1 W·m−1·K−1 at 1010 K), resulting in peak p-type zT values of 0.14, 0.30, and 0.48 for CaCuSb, SrCuSb, and BaCuSb, respectively. By using BaCuSb as a prototypical example, the origins of low lattice thermal conductivity are attributed to the strong interlayer vibrational anharmonicity of Cu–Sb honeycomb sublattice. Moreover, the first-principles calculations reveal that n-type BaCuSb can achieve superior thermoelectric performance with the peak zT beyond 1.1 because of larger conducting band degeneracy. This work sheds light on the high-temperature thermoelectric potential of planar Zintl compounds, thereby stimulating intense interest in the investigation of this unexplored material family for higher zT values.


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About this article

Planar Zintl-phase high-temperature thermoelectric materials XCuSb (X = Ca, Sr, Ba) with low lattice thermal conductivity

Show Author's information Sikang ZHENGa, Kunling PENGe, Shijuan XIAOa, Zizhen ZHOUa( ), Xu LUa, Guang HANc, Bin ZHANGa,d( ), Guoyu WANGb, Xiaoyuan ZHOUa,d( )
College of Physics and Center of Quantum Materials & Devices, Chongqing University, Chongqing 401331, China
Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China
College of Materials Science and Engineering, Chongqing University, Chongqing 400045, China
Analytical and Testing Center, Chongqing University, Chongqing 401331, China
Interdisciplinary Center for Fundamental and Frontier Sciences, Nanjing University of Science and Technology, Jiangyin 214443, China

Abstract

A recent discovery of high-performance Mg3Sb2 has ignited tremendous research activities in searching for novel Zintl-phase compounds as promising thermoelectric materials. Herein, a series of planar Zintl-phase XCuSb (X = Ca, Sr, Ba) thermoelectric materials are developed by vacuum induction melting. All these compounds exhibit high carrier mobilities and intrinsic low lattice thermal conductivities (below 1 W·m−1·K−1 at 1010 K), resulting in peak p-type zT values of 0.14, 0.30, and 0.48 for CaCuSb, SrCuSb, and BaCuSb, respectively. By using BaCuSb as a prototypical example, the origins of low lattice thermal conductivity are attributed to the strong interlayer vibrational anharmonicity of Cu–Sb honeycomb sublattice. Moreover, the first-principles calculations reveal that n-type BaCuSb can achieve superior thermoelectric performance with the peak zT beyond 1.1 because of larger conducting band degeneracy. This work sheds light on the high-temperature thermoelectric potential of planar Zintl compounds, thereby stimulating intense interest in the investigation of this unexplored material family for higher zT values.

Keywords: thermoelectric materials, Zintl-phase, honeycomb lattice, intrinsic low κL

References(54)

[1]
Shi XL, Zou J, Chen ZG. Advanced thermoelectric design: From materials and structures to devices. Chem Rev 2020, 120: 7399-7515.
DOI Google Scholar
[2]
Pei YZ, Gibbs ZM, Gloskovskii A, et al. Optimum carrier concentration in n-type PbTe thermoelectrics. Adv Energy Mater 2014, 4: 1400486.
DOI Google Scholar
[3]
Zhang YM, Shen XC, Yan YC, et al. Enhanced thermoelectric performance of ternary compound Cu3PSe4 by defect engineering. Rare Metals 2020, 39: 1256-1261.
DOI Google Scholar
[4]
Zhang L, Liu YC, Tan TT, et al. Thermoelectric performance enhancement by manipulation of Sr/Ti doping in two sublayers of Ca3Co4O9. J Adv Ceram 2020, 9: 769-781.
DOI Google Scholar
[5]
Peng Y, Miao L, Liu CY, et al. Constructed Ge quantum dots and Sn precipitate SiGeSn hybrid film with high thermoelectric performance at low temperature region. Adv Energy Mater 2022, 12: 2103191.
DOI Google Scholar
[6]
Xu WJ, Zhang ZW, Liu CY, et al. Substantial thermoelectric enhancement achieved by manipulating the band structure and dislocations in Ag and La co-doped SnTe. J Adv Ceram 2021, 10: 860-870.
DOI Google Scholar
[7]
Qin B, Wang D, Liu X, et al. Power generation and thermoelectric cooling enabled by momentum and energy multiband alignments. Science 2021, 373: 556-561.
DOI Google Scholar
[8]
Li J, Zhang XY, Chen ZW, et al. Low-symmetry rhombohedral GeTe thermoelectrics. Joule 2018, 2: 976-987.
DOI Google Scholar
[9]
Shi XL, Ai X, Zhang QH, et al. Enhanced thermoelectric properties of hydrothermally synthesized n-type Se&Lu-codoped Bi2Te3. J Adv Ceram 2020, 9: 424-431.
DOI Google Scholar
[10]
Li F, Li JF, Zhao LD, et al. Polycrystalline BiCuSeO oxide as a potential thermoelectric material. Energy Environ Sci 2012, 5: 7188-7195.
DOI Google Scholar
[11]
Yan XM, Zheng SK, Zhou ZZ, et al. Melt-spun Sn1−x−ySbxMnyTe with unique multiscale microstructures approaching exceptional average thermoelectric zT. Nano Energy 2021, 84: 105879.
DOI Google Scholar
[12]
Chen Y, Chen J, Zhang B, et al. Realizing enhanced thermoelectric properties in Cu2S-alloyed SnSe based composites produced via solution synthesis and sintering. J Mater Sci Technol 2021, 78: 121-130.
DOI Google Scholar
[13]
Zheng YY, Liu CY, Miao L, et al. Extraordinary thermoelectric performance in MgAgSb alloy with ultralow thermal conductivity. Nano Energy 2019, 59: 311-320.
DOI Google Scholar
[14]
Chen Y, Zhang B, Zhang Y, et al. Atomic-scale visualization and quantification of configurational entropy in relation to thermal conductivity: A proof-of-principle study in t-GeSb2Te4. Adv Sci 2021, 8: 2002051.
DOI Google Scholar
[15]
Roychowdhury S, Ghosh T, Arora R, et al. Enhanced atomic ordering leads to high thermoelectric performance in AgSbTe2. Science 2021, 371: 722-727.
DOI Google Scholar
[16]
Zheng YP, Zou MC, Zhang WY, et al. Electrical and thermal transport behaviours of high-entropy perovskite thermoelectric oxides. J Adv Ceram 2021, 10: 377-384.
DOI Google Scholar
[17]
Xiang HM, Xing Y, Dai FZ, et al. High-entropy ceramics: Present status, challenges, and a look forward. J Adv Ceram 2021, 10: 385–441.
DOI Google Scholar
[18]
Chen C, Xue W, Li S, et al. Zintl-phase Eu2ZnSb2: A promising thermoelectric material with ultralow thermal conductivity. PNAS 2019, 116: 2831-2836.
DOI Google Scholar
[19]
Li W, Lin SQ, Weiss M, et al. Crystal structure induced ultralow lattice thermal conductivity in thermoelectric Ag9AlSe6. Adv Energy Mater 2018, 8: 1800030.
DOI Google Scholar
[20]
Ohno S, Imasato K, Anand S, et al. Phase boundary mapping to obtain n-type Mg3Sb2-based thermoelectrics. Joule 2018, 2: 141-154.
DOI Google Scholar
[21]
Xiao SJ, Peng KL, Zhou ZZ, et al. Realizing Cd and Ag codoping in p-type Mg3Sb2 toward high thermoelectric performance. J Magnes Alloys 2021, .
DOI Google Scholar
[22]
Zheng LT, Li W, Wang X, et al. Alloying for orbital alignment enables thermoelectric enhancement of EuCd2Sb2. J Mater Chem A 2019, 7: 12773-12778.
DOI Google Scholar
[23]
Zhang ZW, Yan YR, Li XF, et al. A dual role by incorporation of magnesium in YbZn2Sb2 Zintl phase for enhanced thermoelectric performance. Adv Energy Mater 2020, 10: 2001229.
DOI Google Scholar
[24]
Ohno S, Aydemir U, Amsler M, et al. Achieving zT > 1 in inexpensive Zintl phase Ca9Zn4+xSb9 by phase boundary mapping. Adv Funct Mater 2017, 27: 1606361.
DOI Google Scholar
[25]
Bux SK, Zevalkink A, Janka O, et al. Glass-like lattice thermal conductivity and high thermoelectric efficiency in Yb9Mn4.2Sb9. J Mater Chem A 2014, 2: 215-220.
DOI Google Scholar
[26]
Shi QF, Feng ZZ, Yan YL, et al. Electronic structure and thermoelectric properties of Zintl compounds A3AlSb3 (A = Ca and Sr): First-principles study. RSC Adv 2015, 5: 65133-65138.
DOI Google Scholar
[27]
Zevalkink A, Pomrehn G, Takagiwa Y, et al. Thermoelectric properties and electronic structure of the Zintl-phase Sr3AlSb3. ChemSusChem 2013, 6: 2316–2321.
DOI Google Scholar
[28]
Perez CJ, Wood M, Ricci F, et al. Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11. Sci Adv 2021, 7: eabe9439.
DOI Google Scholar
[29]
Tan WJ, Liu YT, Zhu M, et al. Structure, magnetism, and thermoelectric properties of magnesium-containing antimonide Zintl phases Sr14MgSb11 and Eu14MgSb11. Inorg Chem 2017, 56: 1646–1654.
DOI Google Scholar
[30]
Liu KF, Liu J, Liu Q, et al. Phase transitions, structure evolution, and thermoelectric properties based on A2MnSb2 (A = Ca, Yb). Chem Mater 2021, 33: 9732–9740.
DOI Google Scholar
[31]
Liu Q, Liu KF, Wang QQ, et al. Rattling-like scattering behavior in ALiSb (A = Ca, Sr, Eu, Yb) Zintl phases with low thermal conductivity. Acta Mater 2022, 230: 117853.
DOI Google Scholar
[32]
Chen C, Feng Z, Yao H, et al. Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2. Nat Commun 2021, 12: 5718.
DOI Google Scholar
[33]
Peng KL, Zhou ZZ, Wang HH, et al. Exceptional performance driven by planar honeycomb structure in a new high temperature thermoelectric material BaAgAs. Adv Funct Mater 2021, 31: 2100583.
DOI Google Scholar
[34]
Wang SF, Zhang ZG, Wang BT, et al. Zintl phase BaAgSb: Low thermal conductivity and high performance thermoelectric material in ab initio calculation. Chin Phys Lett 2021, 38: 046301.
DOI Google Scholar
[35]
Huang YF, Chen C, Zhang WM, et al. Point defect approach to enhance the thermoelectric performance of Zintl-phase BaAgSb. Sci China Mater 2021, 64: 2541-2550.
DOI Google Scholar
[36]
Zhou ZZ, Peng KL, Xiao SJ, et al. Anomalous thermoelectric performance in asymmetric Dirac semimetal BaAgBi. J Phys Chem Lett 2022, 13: 2291-2298.
DOI Google Scholar
[37]
Zhang WM, Chen C, Yao HH, et al. Promising Zintl-phase thermoelectric compound SrAgSb. Chem Mater 2020, 32: 6983-6989.
DOI Google Scholar
[38]
Kresse G, Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B 1994, 49: 14251-14269.
DOI Google Scholar
[39]
Kresse G, Hafner J. Ab initio molecular dynamics for open-shell transition metals. Phys Rev B 1993, 48: 13115-13118.
DOI Google Scholar
[40]
Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 2009, 21: 395502.
DOI Google Scholar
[41]
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996, 77: 3865-3868.
DOI Google Scholar
[42]
Hedin L, Lundqvist S. Effects of electron–electron and electron–phonon interactions on the one-electron states of solids. In: Solid State Physics. Henry E, Frederick S, David T, Eds. Academic Press, 1970, 23: 1–181.
DOI
[43]
Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J Comput Chem 2008, 29: 2044-2078.
DOI Google Scholar
[44]
Madsen GKH, Singh DJ. BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 2006, 175: 67-71.
DOI Google Scholar
[45]
Giustino F, Cohen ML, Louie SG. Electron–phonon interaction using Wannier functions. Phys Rev B 2007, 76: 165108.
DOI Google Scholar
[46]
Merlo F, Pani M, Fornasini ML. RMX compounds formed by alkaline earths, europium and ytterbium—I. Ternary phases with M ≡ Cu, Ag, Au; X ≡ Sb, Bi. J Less-common Met 1990, 166: 319-327.
DOI Google Scholar
[47]
Zhou ZZ, Peng KL, Fu HX, et al. Abnormally low lattice thermal conductivity in ABX honeycomb compounds. Phys Rev Appl 2021, 16: 064034.
DOI Google Scholar
[48]
Olvera AA, Moroz NA, Sahoo P, et al. Partial indium solubility induces chemical stability and colossal thermoelectric figure of merit in Cu2Se. Energy Environ Sci 2017, 10: 1668-1676.
DOI Google Scholar
[49]
Li AR, Hu CL, He B, et al. Demonstration of valley anisotropy utilized to enhance the thermoelectric power factor. Nat Commun 2021, 12: 5408.
DOI Google Scholar
[50]
Anand S, Xia KY, Hegde VI, et al. A valence balanced rule for discovery of 18-electron half-Heuslers with defects. Energy Environ Sci 2018, 11: 1480-1488.
DOI Google Scholar
[51]
Peng KL, Lu X, Zhan H, et al. Broad temperature plateau for high ZTs in heavily doped p-type SnSe single crystals. Energy Environ Sci 2016, 9: 454-460.
DOI Google Scholar
[52]
Qin B, Wang D, Liu X, et al. Power generation and thermoelectric cooling enabled by momentum and energy multiband alignments. Science 2021, 373: 556-561.
DOI Google Scholar
[53]
Wu H, Lu X, Wang GY, et al. Sodium-doped tin sulfide single crystal: A nontoxic earth-abundant material with high thermoelectric performance. Adv Energy Mater 2018, 8: 1800087.
DOI Google Scholar
[54]
He W, Wang D, Wu H, et al. High thermoelectric performance in low-cost SnS0.91Se0.09 crystals. Science 2019, 365: 1418-1424.
DOI Google Scholar
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Publication history

Received: 27 April 2022
Revised: 23 June 2022
Accepted: 12 July 2022
Published: 15 September 2022
Issue date: October 2022

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© The Author(s) 2022.

Acknowledgements

The work is financially supported by the National Natural Science Foundation of China (Grant Nos. 52125103, 52071041, U21A2054, and 12104071). Analytical and Testing Center of Chongqing University is acknowledged for accessing facilities on performance measurement.

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