Ultralow Thermal Conductivity in Cs–Sb–Se Compounds: Lattice Instability versus Lone-Pair Electrons

Mukhopadhyay, Saikat; Singh, David J.; Reinecke, Thomas L.

doi:10.1021/acs.chemmater.0c02688

Title: Ultralow Thermal Conductivity in Cs–Sb–Se Compounds: Lattice Instability versus Lone-Pair Electrons

Journal Article · Wed Oct 14 00:00:00 EDT 2020 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.0c02688· OSTI ID:1691488

^[1];

^[2]; Reinecke, Thomas L. ^[1]

Naval Research Lab., Washington, D.C. (United States)
Univ. of Missouri, Columbia, MO (United States)

Lone-pair electrons (LPE) are known to lead to large anharmonicity in materials and thus to low lattice thermal conductivity (k). Materials with LPE typically have lower k than those with similar compositions but without LPE. In this study, we investigate thermal transport properties in Cs-Sb-Se ternary compounds by first principles methods and show that LPE do not necessarily guarantee the lowest k.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019114

OSTI ID:: 1691488

Journal Information:: Chemistry of Materials, Vol. 32, Issue 20; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (55)

Anharmoncity and low thermal conductivity in thermoelectrics Chang, Cheng; Zhao, Li-Dong Materials Today Physics, Vol. 4 https://doi.org/10.1016/j.mtphys.2018.02.005	journal	March 2018
First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors Zhang, Yongsheng; Skoug, Eric; Cain, Jeffrey Physical Review B, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevB.85.054306	journal	February 2012
Rationally Designing High-Performance Bulk Thermoelectric Materials Tan, Gangjian; Zhao, Li-Dong; Kanatzidis, Mercouri G. Chemical Reviews, Vol. 116, Issue 19 https://doi.org/10.1021/acs.chemrev.6b00255	journal	August 2016
Bi ₂ PdO ₄ : A Promising Thermoelectric Oxide with High Power Factor and Low Lattice Thermal Conductivity He, Jiangang; Hao, Shiqiang; Xia, Yi Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04230	journal	November 2016
Ternary CuSbSe ₂ chalcostibite: facile synthesis, electronic-structure and thermoelectric performance enhancement Zhang, Dan; Yang, Junyou; Jiang, Qinghui Journal of Materials Chemistry A, Vol. 4, Issue 11 https://doi.org/10.1039/C6TA00039H	journal	January 2016
Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds Skoug, Eric J.; Morelli, Donald T. Physical Review Letters, Vol. 107, Issue 23 https://doi.org/10.1103/PhysRevLett.107.235901	journal	November 2011
Lone-Pair Electron-Driven Thermoelectrics at Room Temperature Mukhopadhyay, Saikat; Reinecke, Thomas L. The Journal of Physical Chemistry Letters, Vol. 10, Issue 14 https://doi.org/10.1021/acs.jpclett.9b01625	journal	July 2019
Lone pair electrons minimize lattice thermal conductivity Nielsen, Michele D.; Ozolins, Vidvuds; Heremans, Joseph P. Energy Environ. Sci., Vol. 6, Issue 2 https://doi.org/10.1039/C2EE23391F	journal	January 2013
Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS ₂ : Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s ² Lone Pair Rathore, Ekashmi; Juneja, Rinkle; Culver, Sean P. Chemistry of Materials, Vol. 31, Issue 6 https://doi.org/10.1021/acs.chemmater.9b00001	journal	June 2018
The impact of lone-pair electrons on the lattice thermal conductivity of the thermoelectric compound CuSbS ₂ Du, Baoli; Zhang, Ruizhi; Chen, Kan Journal of Materials Chemistry A, Vol. 5, Issue 7 https://doi.org/10.1039/C6TA10420G	journal	January 2017
From Bonding Asymmetry to Anharmonic Rattling in Cu ₁₂ Sb ₄ S ₁₃ Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely Lai, Wei; Wang, Yuxing; Morelli, Donald T. Advanced Functional Materials, Vol. 25, Issue 24 https://doi.org/10.1002/adfm.201500766	journal	May 2015
The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling Jana, Manoj K.; Pal, Koushik; Waghmare, Umesh V. Angewandte Chemie International Edition, Vol. 55, Issue 27 https://doi.org/10.1002/anie.201511737	journal	February 2016
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
Thermal conductivity of perovskite ${KTaO}_{3}$ and ${PbTiO}_{3}$ from first principles Fu, Yuhao; Singh, David J. Physical Review Materials, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevMaterials.2.094408	journal	September 2018
High thermoelectric performance in ${BaAgYTe}_{3}$ via low lattice thermal conductivity induced by bonding heterogeneity Pal, Koushik; Xia, Yi; He, Jiangang Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/PhysRevMaterials.3.085402	journal	August 2019
Inhomogeneity and anisotropy of chemical bonding and thermoelectric properties of materials Grin, Yuri Journal of Solid State Chemistry, Vol. 274 https://doi.org/10.1016/j.jssc.2018.12.055	journal	June 2019
Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb Li, Xiyang; Liu, Peng-Fei; Zhao, Enyue Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-14772-5	journal	February 2020
The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevB.96.100301	journal	September 2017
Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe ₂ Jana, Manoj K.; Pal, Koushik; Warankar, Avinash Journal of the American Chemical Society, Vol. 139, Issue 12 https://doi.org/10.1021/jacs.7b01434	journal	March 2017
Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy Qiu, Wujie; Xi, Lili; Wei, Ping Proceedings of the National Academy of Sciences, Vol. 111, Issue 42 https://doi.org/10.1073/pnas.1410349111	journal	October 2014
Twisting phonons in complex crystals with quasi-one-dimensional substructures Chen, Xi; Weathers, Annie; Carrete, Jesús Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7723	journal	April 2015
Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
Lone-Pair Electrons Do Not Necessarily Lead to Low Lattice Thermal Conductivity: An Exception of Two-Dimensional Penta-CN ₂ Wang, Huimin; Qin, Guangzhao; Qin, Zhenzhen The Journal of Physical Chemistry Letters, Vol. 9, Issue 10 https://doi.org/10.1021/acs.jpclett.8b00820	journal	April 2018
High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX ₂ Compounds Li, Ruoxi; Li, Xin; Xi, Lili ACS Applied Materials & Interfaces, Vol. 11, Issue 28 https://doi.org/10.1021/acsami.9b01196	journal	April 2019
Methanolothermale Synthese und Kristallstruktur von Tetraselenidoarsenaten( V) und -antimonaten(V) des Rubidiums und Cäsiums / Methanolothermal Synthesis and Crystal Structure of Tetraselenidoarsenates(V) and -antimonates(V) of Rubidium and Cesium Wachhold, Michael; Sheldrick, William S. Zeitschrift für Naturforschung B, Vol. 51, Issue 1 https://doi.org/10.1515/znb-1996-0108	journal	January 1996
Cs ₃ NbSe ₄ Krause, O.; Näther, C.; Bensch, W. Acta Crystallographica Section C Crystal Structure Communications, Vol. 55, Issue 8 https://doi.org/10.1107/S0108270199004941	journal	August 1999
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Exceptionally Low Thermal Conductivities of Films of the Fullerene Derivative PCBM Duda, John C.; Hopkins, Patrick E.; Shen, Yang Physical Review Letters, Vol. 110, Issue 1 https://doi.org/10.1103/PhysRevLett.110.015902	journal	January 2013
Ultralow thermal conductivity of fullerene derivatives Wang, Xiaojia; Liman, Christopher D.; Treat, Neil D. Physical Review B, Vol. 88, Issue 7 https://doi.org/10.1103/PhysRevB.88.075310	journal	August 2013
Zintl-phase Eu ₂ ZnSb ₂ : A promising thermoelectric material with ultralow thermal conductivity Chen, Chen; Xue, Wenhua; Li, Shan Proceedings of the National Academy of Sciences, Vol. 116, Issue 8 https://doi.org/10.1073/pnas.1819157116	journal	February 2019
Filling-Fraction Fluctuation Leading to Glasslike Ultralow Thermal Conductivity in Caged Skutterudites Ren, Wei; Geng, Huiyuan; Zhang, Zihao Physical Review Letters, Vol. 118, Issue 24 https://doi.org/10.1103/PhysRevLett.118.245901	journal	June 2017
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials Sales, B. C.; Mandrus, D.; Williams, R. K. Science, Vol. 272, Issue 5266 https://doi.org/10.1126/science.272.5266.1325	journal	May 1996
Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory Takabatake, Toshiro; Suekuni, Koichiro; Nakayama, Tsuneyoshi Reviews of Modern Physics, Vol. 86, Issue 2 https://doi.org/10.1103/RevModPhys.86.669	journal	June 2014
Probing the Lower Limit of Lattice Thermal Conductivity in an Ordered Extended Solid: Gd ₁₁₇ Co ₅₆ Sn ₁₁₂ , a Phonon Glass–Electron Crystal System Schmitt, Devin C.; Haldolaarachchige, Neel; Xiong, Yimin Journal of the American Chemical Society, Vol. 134, Issue 13 https://doi.org/10.1021/ja300240g	journal	March 2012
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
Intrinsically Minimal Thermal Conductivity in Cubic $I − V − {VI}_{2}$ Semiconductors Morelli, D. T.; Jovovic, V.; Heremans, J. P. Physical Review Letters, Vol. 101, Issue 3, Article No. 035901 https://doi.org/10.1103/PhysRevLett.101.035901	journal	July 2008
Studies on bond and atomic valences. I. correlation between bond valence and bond angles in Sb ^III chalcogen compounds: the influence of lone-electron pairs Wang, X.; Liebau, F. Acta Crystallographica Section B Structural Science, Vol. 52, Issue 1 https://doi.org/10.1107/S0108768195004472	journal	February 1996
Orbitally driven giant phonon anharmonicity in SnSe Li, C. W.; Hong, J.; May, A. F. Nature Physics, Vol. 11, Issue 12 https://doi.org/10.1038/nphys3492	journal	October 2015
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics Li, C. W.; Hellman, O.; Ma, J. Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.175501	journal	April 2014
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra Robinson, K.; Gibbs, G. V.; Ribbe, P. H. Science, Vol. 172, Issue 3983 https://doi.org/10.1126/science.172.3983.567	journal	May 1971
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
Unified theory of thermal transport in crystals and glasses Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco Nature Physics, Vol. 15, Issue 8 https://doi.org/10.1038/s41567-019-0520-x	journal	May 2019
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline ${Tl}_{3} {VSe}_{4}$ Xia, Yi; Pal, Koushik; He, Jiangang Physical Review Letters, Vol. 124, Issue 6 https://doi.org/10.1103/PhysRevLett.124.065901	journal	February 2020
Unified first-principles theory of thermal properties of insulators Ravichandran, Navaneetha K.; Broido, David Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085205	journal	August 2018
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.046602	journal	July 2016
Tuning Multiscale Microstructures to Enhance Thermoelectric Performance of n-Type Bismuth-Telluride-Based Solid Solutions Hu, Lipeng; Wu, Haijun; Zhu, Tiejun Advanced Energy Materials, Vol. 5, Issue 17 https://doi.org/10.1002/aenm.201500411	journal	June 2015
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Optic phonon bandwidth and lattice thermal conductivity: The case of $L i_{2} X$ ( $X = O$ , S, Se, Te) Mukhopadhyay, S.; Lindsay, L.; Parker, D. S. Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224301	journal	June 2016
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials Carrete, Jesús; Vermeersch, Bjorn; Katre, Ankita Computer Physics Communications, Vol. 220 https://doi.org/10.1016/j.cpc.2017.06.023	journal	November 2017
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006

Similar Records

Pd₂Se₃ Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor

Journal Article · Mon Jul 30 00:00:00 EDT 2018 · Chemistry of Materials · OSTI ID:1691488

Naghavi, S. Shahab; He, Jiangang; Xia, Yi; +1 more

First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides

Journal Article · Mon May 15 00:00:00 EDT 2017 · Journal of Solid State Chemistry · OSTI ID:1691488

Huang, Junben; Su, Xin; Hou, Dianwei; +3 more

Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

Journal Article · Tue Jun 23 00:00:00 EDT 2020 · Journal of Physical Chemistry Letters · OSTI ID:1691488

Isaacs, Eric B.; Lu, Grace M.; Wolverton, Christopher

Related Subjects

04 OIL SHALES AND TAR SANDS
30 DIRECT ENERGY CONVERSION
Thermal conductivity
Phonons
Lattices
Scattering
Optics
Energy levels

Title: Ultralow Thermal Conductivity in Cs–Sb–Se Compounds: Lattice Instability versus Lone-Pair Electrons

Citation Formats

References (55)

Similar Records

Related Subjects