Six Quaternary Chalcogenides of the Pavonite Homologous Series with Ultralow Lattice Thermal Conductivity

Zhao, Jing; Hao, Shiqiang; Islam, Saiful M.; Chen, Haijie; Tan, Gangjian; Ma, Shulan; Wolverton, Christopher; Kanatzidis, Mercouri G.

doi:10.1021/acs.chemmater.9b00585

Six Quaternary Chalcogenides of the Pavonite Homologous Series with Ultralow Lattice Thermal Conductivity

Journal Article · Tue Apr 02 04:00:00 EDT 2019 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.9b00585· OSTI ID:1612216

^[1]; Hao, Shiqiang; ^[2]; ; Tan, Gangjian ^[3]; ; ;

The Beijing Municipal Key Laboratory of New Energy Materials and Technologies, School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing 100083, China; DOE/OSTI
Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

Not provided.

Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014520

OSTI ID:: 1612216

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 9 Vol. 31; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (65)

Structural Evolution and Phase Homologies for “Design” and Prediction of Solid-State Compounds Kanatzidis, Mercouri G. Accounts of Chemical Research, Vol. 38, Issue 4 https://doi.org/10.1021/ar040176w	journal	April 2005
Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe Roychowdhury, Subhajit; Jana, Manoj K.; Pan, Jaysree Angewandte Chemie, Vol. 130, Issue 15 https://doi.org/10.1002/ange.201801491	journal	March 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Thermoelectric transport and microstructure of optimized Mg ₂ Si _0.8 Sn _0.2 de Boor, J.; Gupta, S.; Kolb, H. Journal of Materials Chemistry C, Vol. 3, Issue 40 https://doi.org/10.1039/c5tc01535a	journal	January 2015
Homologous Silver Bismuth Chalcogenide Halides(N, x)P. III. The(4, x)P,(5, x)P, and(7, x)P Structure Families of Modular Compounds with Tunable Composition and Structure Ruck, Michael; Poudeu Poudeu, Pierre Ferdinand Zeitschrift für anorganische und allgemeine Chemie, Vol. 634, Issue 3 https://doi.org/10.1002/zaac.200700454	journal	March 2008
Concerted Rattling in CsAg ₅ Te ₃ Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance Lin, Hua; Tan, Gangjian; Shen, Jin-Ni Angewandte Chemie International Edition, Vol. 55, Issue 38 https://doi.org/10.1002/anie.201605015	journal	August 2016
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng Nature, Vol. 508, Issue 7496, p. 373-377 https://doi.org/10.1038/nature13184	journal	April 2014
DANTOPAITE, Ag5Bi13S22, THE 6P NATURAL MEMBER OF THE PAVONITE HOMOLOGOUS SERIES, FROM ERZWIES, AUSTRIA Makovicky, E.; Paar, W. H.; Putz, H. The Canadian Mineralogist, Vol. 48, Issue 3 https://doi.org/10.3749/canmin.48.3.467	journal	June 2010
HgBi2S4: crystal structure and relationship with the pavonite homologous series Mumme, W. G.; Watts, J. A. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 6 https://doi.org/10.1107/s0567740880005973	journal	June 1980
KUDRIAVITE, (Cd,Pb)Bi2S4, A NEW MINERAL SPECIES FROM KUDRIAVY VOLCANO, ITURUP ISLAND, KURILE ARC, RUSSIA Chaplygin, I. V.; Mozgova, N. N.; Magazina, L. O. The Canadian Mineralogist, Vol. 43, Issue 2 https://doi.org/10.2113/gscanmin.43.2.695	journal	April 2005
Morphology Control of Nanostructures: Na-Doped PbTe–PbS System He, Jiaqing; Blum, I. D.; Wang, Hui-Qiong Nano Letters, Vol. 12, Issue 11 https://doi.org/10.1021/nl303449x	journal	October 2012
Enhanced Thermoelectric Properties of Variants of Tl ₉ SbTe ₆ and Tl ₉ BiTe ₆ Guo, Quansheng; Chan, Meghan; Kuropatwa, Bryan A. Chemistry of Materials, Vol. 25, Issue 20 https://doi.org/10.1021/cm402593f	journal	October 2013
Low lattice thermal conductivity in Pb ₅ Bi ₆ Se ₁₄ , Pb ₃ Bi ₂ S ₆ , and PbBi ₂ S ₄ : promising thermoelectric materials in the cannizzarite, lillianite, and galenobismuthite homologous series Ohta, Michihiro; Chung, Duck Young; Kunii, Masaru J. Mater. Chem. A, Vol. 2, Issue 47 https://doi.org/10.1039/c4ta05135a	journal	January 2014
Ag9TlTe5: A high-performance thermoelectric bulk material with extremely low thermal conductivity Kurosaki, Ken; Kosuga, Atsuko; Muta, Hiroaki Applied Physics Letters, Vol. 87, Issue 6 https://doi.org/10.1063/1.2009828	journal	August 2005
Solution-Based Synthesis of Layered Intergrowth Compounds of the Homologous Pb _m Bi _{2 n} Te _{3 n + m} Series as Nanosheets Chatterjee, Arindom; Biswas, Kanishka Angewandte Chemie International Edition, Vol. 54, Issue 19 https://doi.org/10.1002/anie.201500281	journal	March 2015
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/physrevlett.65.353	journal	July 1990
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe Zhao, L.-D.; Tan, G.; Hao, S. Science, Vol. 351, Issue 6269, p. 141-144 https://doi.org/10.1126/science.aad3749	journal	November 2015
Strong Phonon Scattering by Layer Structured PbSnS ₂ in PbTe Based Thermoelectric Materials He, Jiaqing; Girard, Steven N.; Zheng, Jin-Cheng Advanced Materials, Vol. 24, Issue 32 https://doi.org/10.1002/adma.201201565	journal	July 2012
Superconductor derived from a topological insulator heterostructure Sasaki, Satoshi; Segawa, Kouji; Ando, Yoichi Physical Review B, Vol. 90, Issue 22 https://doi.org/10.1103/physrevb.90.220504	journal	December 2014
High Thermoelectric Performance in Non-Toxic Earth-Abundant Copper Sulfide He, Ying; Day, Tristan; Zhang, Tiansong Advanced Materials, Vol. 26, Issue 23 https://doi.org/10.1002/adma.201400515	journal	March 2014
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
Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors Stoumpos, Constantinos C.; Cao, Duyen H.; Clark, Daniel J. Chemistry of Materials, Vol. 28, Issue 8, p. 2852-2867 https://doi.org/10.1021/acs.chemmater.6b00847	journal	April 2016
Gra ianite, MnBi2S4, a new mineral from the Baia Bihor skarn, Romania Ciobanu, C. L.; Brugger, J.; Cook, N. J. American Mineralogist, Vol. 99, Issue 5-6 https://doi.org/10.2138/am.2014.4836	journal	May 2014
LiBi3S5—A lithium bismuth sulfide with strong cation disorder Nakhal, Suliman; Wiedemann, Dennis; Stanje, Bernhard Journal of Solid State Chemistry, Vol. 238 https://doi.org/10.1016/j.jssc.2016.03.010	journal	June 2016
Semiconducting Pavonites CdMBi ₄ Se ₈ (M = Sn and Pb) and Their Thermoelectric Properties Zhao, Jing; Islam, Saiful M.; Hao, Shiqiang Chemistry of Materials, Vol. 29, Issue 19 https://doi.org/10.1021/acs.chemmater.7b03328	journal	September 2017
High Thermoelectric Performance in Electron-Doped AgBi ₃ S ₅ with Ultralow Thermal Conductivity Tan, Gangjian; Hao, Shiqiang; Zhao, Jing Journal of the American Chemical Society, Vol. 139, Issue 18 https://doi.org/10.1021/jacs.7b02399	journal	May 2017
The intergrowth structure of Ag1.2Bi17.6S23Cl8 and its relation to the tubular structure of Bi6+δS6+3δCl6−3δ and the pavonite homologue Ag3xBi5−3xS8−6xCl6x−1 Poudeu, Pierre F. P.; Ruck, Michael Journal of Solid State Chemistry, Vol. 179, Issue 12 https://doi.org/10.1016/j.jssc.2006.07.034	journal	December 2006
A New Material with a Composite Crystal Structure Causing Ultralow Thermal Conductivity and Outstanding Thermoelectric Properties: Tl ₂ Ag ₁₂ Te _7+δ Shi, Yixuan; Assoud, Abdeljalil; Ponou, Simeon Journal of the American Chemical Society, Vol. 140, Issue 27 https://doi.org/10.1021/jacs.8b04639	journal	June 2018
Crystal Structure and Transport Properties of the Homologous Compounds (PbSe) ₅ (Bi ₂ Se ₃ ) _{3 m} ( m = 2, 3) Sassi, Selma; Candolfi, Christophe; Delaizir, Gaëlle Inorganic Chemistry, Vol. 57, Issue 1 https://doi.org/10.1021/acs.inorgchem.7b02656	journal	December 2017
Copper ion liquid-like thermoelectrics Liu, Huili; Shi, Xun; Xu, Fangfang Nature Materials, Vol. 11, Issue 5, p. 422-425 https://doi.org/10.1038/nmat3273	journal	March 2012
Structural optimization for thermoelectric properties in Cu-Bi-S pavonite compounds Hwang, Jae-Yeol; Ahn, Jun Yeon; Lee, Kyu Hyoung Journal of Alloys and Compounds, Vol. 704 https://doi.org/10.1016/j.jallcom.2017.02.018	journal	May 2017
SnSe: a remarkable new thermoelectric material Zhao, Li-Dong; Chang, Cheng; Tan, Gangjian Energy & Environmental Science, Vol. 9, Issue 10 https://doi.org/10.1039/c6ee01755j	journal	January 2016
Discovery-Synthesis, Design, and Prediction of Chalcogenide Phases Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 56, Issue 6 https://doi.org/10.1021/acs.inorgchem.7b00188	journal	March 2017
Crystal Structure and Thermoelectric Properties of the ^7,7 L Lillianite Homologue Pb ₆ Bi ₂ Se ₉ Casamento, Joseph; Lopez, Juan S.; Moroz, Nicholas A. Inorganic Chemistry, Vol. 56, Issue 1 https://doi.org/10.1021/acs.inorgchem.6b02118	journal	December 2016
CsPb3Bi3Te8 and CsPb4Bi3Te9: low-dimensional compounds and the homologous series CsPbmBi3Te5 + m Hsu, Kuei-Fang; Lal, Sangeeta; Hogan, Tim Chemical Communications, Issue 13 https://doi.org/10.1039/b202043b	journal	May 2002
Estimation of the isotope effect on the lattice thermal conductivity of group IV and group III-V semiconductors Morelli, D. T.; Heremans, J. P.; Slack, G. A. Physical Review B, Vol. 66, Issue 19 https://doi.org/10.1103/physrevb.66.195304	journal	November 2002
High ZT in p-Type (PbTe) _{1–2 x} (PbSe) _x (PbS) _x Thermoelectric Materials Korkosz, Rachel J.; Chasapis, Thomas C.; Lo, Shih-han Journal of the American Chemical Society, Vol. 136, Issue 8 https://doi.org/10.1021/ja4121583	journal	February 2014
THE CRYSTAL STRUCTURE OF KUDRIAVITE, (Cd,Pb)Bi2S4 Balic-Zunic, T.; Makovicky, E. The Canadian Mineralogist, Vol. 45, Issue 3 https://doi.org/10.2113/gscanmin.45.3.437	journal	June 2007
New and Old Concepts in Thermoelectric Materials Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G. Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639 https://doi.org/10.1002/anie.200900598	journal	November 2009
Molten salt synthesis and properties of three new solid-state ternary bismuth chalcogenides, .beta.-CsBiS2, .gamma.-CsBiS2, and K2Bi8Se13 McCarthy, Timothy J.; Ngeyi, Stanley Pierre; Liao, Ju Hsiou Chemistry of Materials, Vol. 5, Issue 3 https://doi.org/10.1021/cm00027a016	journal	March 1993
The crystal structure of Cu1.78Bi4.73Se8, an N = 3 pavonite homologue with a Cu-for-Bi substitution Makovicky, Emil; Søtofte, Inger; Karup-Møller, Sven Zeitschrift für Kristallographie - Crystalline Materials, Vol. 221, Issue 2 https://doi.org/10.1524/zkri.2006.221.2.122	journal	January 2006
Crystal structure and physical properties of the quaternary manganese-bearing pavonite homologue Mn1.34Sn6.66Bi8Se20 Anglin, Clarence; Takas, Nathan; Callejas, Juan Journal of Solid State Chemistry, Vol. 183, Issue 7 https://doi.org/10.1016/j.jssc.2010.04.035	journal	July 2010
Thermoelectric transport properties of Pb–Sn–Te–Se system Qin, Bing-Chao; Xiao, Yu; Zhou, Yi-Ming Rare Metals, Vol. 37, Issue 4 https://doi.org/10.1007/s12598-017-0991-9	journal	December 2017
Importance of crystal chemistry with interstitial site determining thermoelectric transport properties in pavonite homologue Cu–Bi–S compounds Ahn, Jun Yeon; Hwang, Jae-Yeol; Ryu, Byung Ki CrystEngComm, Vol. 18, Issue 8 https://doi.org/10.1039/c5ce02143j	journal	January 2016
Thermoelectric Properties of Stoichiometric Compounds in the (SnTe) _x (Bi ₂ Te ₃ ) _y System Kuropatwa, Bryan A.; Kleinke, Holger Zeitschrift für anorganische und allgemeine Chemie, Vol. 638, Issue 15 https://doi.org/10.1002/zaac.201200284	journal	September 2012
Extended Occupational and Positional Disorder in Pavonite Homologous Copper Bismuth Chalcogenide Halogenides Heerwig, Andreas; Thybaut, Cyril Louis Jaques; Ruck, Michael Zeitschrift für anorganische und allgemeine Chemie, Vol. 636, Issue 13-14 https://doi.org/10.1002/zaac.201000177	journal	June 2010
Electronic structures of PbBi₄Te₇ and GeBi₄Te₇ calculated by a first-principle pseudopotential method Imai, Yoji; Watanabe, Akio Intermetallics, Vol. 11, Issue 5, p. 451-458 https://doi.org/10.1016/s0966-9795(03)00019-0	journal	May 2003
Quaternary Pavonites A _{1+ x} Sn _{2– x} Bi _{5+ x} S ₁₀ (A ⁺ = Li ⁺ , Na ⁺ ): Site Occupancy Disorder Defines Electronic Structure Khoury, Jason F.; Hao, Shiqiang; Stoumpos, Constantinos C. Inorganic Chemistry, Vol. 57, Issue 4 https://doi.org/10.1021/acs.inorgchem.7b03091	journal	February 2018
Two-channel model for ultralow thermal conductivity of crystalline Tl ₃ VSe ₄ Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C. Science, Vol. 360, Issue 6396 https://doi.org/10.1126/science.aar8072	journal	June 2018
Topological interface states in the natural heterostructure (PbSe) 5 ( Bi 2 Se 3 ) 6 with Bi Pb defects Momida, Hiroyoshi; Bihlmayer, Gustav; Blügel, Stefan Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/physrevb.97.035113	journal	January 2018
Ag _3.5 Bi _7.5 S ₁₃ , a new member ( N = 8) of the homologous series [Bi ₂ S ₃ ] ₂ ·[AgBiS ₂ ] _{( N −1)/2} Poudeu Poudeu, Pierre F.; Ruck, Michael Acta Crystallographica Section C Crystal Structure Communications, Vol. 61, Issue 5 https://doi.org/10.1107/s0108270105007493	journal	April 2005
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
Conspicuous variation of the lattice unit cell in the pavonite homologous series and its relation with cation/anion occupational modulations Perez-Mato, J. M.; Elcoro, Luis; Makovicky, Emil Materials Research Bulletin, Vol. 48, Issue 6 https://doi.org/10.1016/j.materresbull.2013.02.008	journal	June 2013
Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe Hao, Shiqiang; Shi, Fengyuan; Dravid, Vinayak P. Chemistry of Materials, Vol. 28, Issue 9 https://doi.org/10.1021/acs.chemmater.6b01164	journal	April 2016
CUPROMAKOVICKYITE, Cu8Pb4Ag2Bi18S36, A NEW MINERAL SPECIES OF THE PAVONITE HOMOLOGOUS SERIES Topa, D.; Paar, W. H. The Canadian Mineralogist, Vol. 46, Issue 2 https://doi.org/10.3749/canmin.46.2.503	journal	April 2008
Synthesis and characterization of quaternary chalcogenides InSn2Bi3Se8 and In0.2Sn6Bi1.8Se9 Wang, Ming-Fang; Jang, Shyue-Ming; Huang, Jih-Chen Journal of Solid State Chemistry, Vol. 182, Issue 6 https://doi.org/10.1016/j.jssc.2009.03.013	journal	June 2009
High Performance Thermoelectrics from Earth-Abundant Materials: Enhanced Figure of Merit in PbS by Second Phase Nanostructures Zhao, Li-Dong; Lo, Shih-Han; He, Jiaqing Journal of the American Chemical Society, Vol. 133, Issue 50 https://doi.org/10.1021/ja208658w	journal	December 2011
Synthese, Kristallstruktur und elektronische Bandstruktur der isotypen Sulfidchloride CuBiSCl2 und AgBiSCl2 Ruck, Michael; Poudeu Poudeu, Pierre Ferdinand; Söhnel, Tilo Zeitschrift für anorganische und allgemeine Chemie, Vol. 630, Issue 1 https://doi.org/10.1002/zaac.200300248	journal	January 2004
Pb ₇ Bi ₄ Se ₁₃ : A Lillianite Homologue with Promising Thermoelectric Properties Olvera, Alan; Shi, Guangsha; Djieutedjeu, Honore Inorganic Chemistry, Vol. 54, Issue 3 https://doi.org/10.1021/ic501327u	journal	August 2014
Thermal conductivity of germanium crystals with different isotopic compositions Asen-Palmer, M.; Bartkowski, K.; Gmelin, E. Physical Review B, Vol. 56, Issue 15 https://doi.org/10.1103/physrevb.56.9431	journal	October 1997
Realizing High Figure of Merit in Phase-Separated Polycrystalline Sn _{1– x} Pb _x Se Tang, Guodong; Wei, Wei; Zhang, Jian Journal of the American Chemical Society, Vol. 138, Issue 41 https://doi.org/10.1021/jacs.6b07010	journal	October 2016
Tropochemical Cell-Twinning in the New Quaternary Bismuth Selenides K _x Sn ₆ _- ₂ _x Bi ₂₊ _x Se ₉ and KSn ₅ Bi ₅ Se ₁₃ Mrotzek, Antje; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 42, Issue 22 https://doi.org/10.1021/ic034252n	journal	November 2003
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/s2053273314026370	journal	January 2015
Lead telluride as a thermoelectric material for thermoelectric power generation Dughaish, Z. H. Physica B: Condensed Matter, Vol. 322, Issue 1-2, p. 205-223 https://doi.org/10.1016/s0921-4526(02)01187-0	journal	September 2002
3D charge and 2D phonon transports leading to high out-of-plane ZT in n-type SnSe crystals Chang, Cheng; Wu, Minghui; He, Dongsheng Science, Vol. 360, Issue 6390 https://doi.org/10.1126/science.aaq1479	journal	May 2018

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