Giant phonon anharmonicity driven by the asymmetric lone pairs in Mg[subscript 3]Bi[subscript 2]

Zhu, Y.; Liu, J.; Wei, B.; Xu, S.; Song, Y.; Wang, X.; Xi, T.-L.; Chen, J.; Snyder, G.J.; Hong, J.

doi:10.1016/j.mtphys.2022.100791

Giant phonon anharmonicity driven by the asymmetric lone pairs in Mg[subscript 3]Bi[subscript 2]

Journal Article · Sat Oct 01 04:00:00 EDT 2022 · Mater. Today Phys.

DOI:https://doi.org/10.1016/j.mtphys.2022.100791· OSTI ID:1900822

Zhu, Y.; Liu, J.; Wei, B.; Xu, S.; Song, Y.; Wang, X.; Xi, T.-L.; Chen, J.; Snyder, G.J.; Hong, J.

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; FOREIGN

OSTI ID:: 1900822

Journal Information:: Mater. Today Phys., Journal Name: Mater. Today Phys. Vol. 27

Country of Publication:: United States

Language:: ENGLISH

References (54)

Metallic n‐Type Mg ₃ Sb ₂ Single Crystals Demonstrate the Absence of Ionized Impurity Scattering and Enhanced Thermoelectric Performance Imasato, Kazuki; Fu, Chenguang; Pan, Yu Advanced Materials, Vol. 32, Issue 16 https://doi.org/10.1002/adma.201908218	journal	March 2020
Rapid One‐Step Synthesis and Compaction of High‐Performance n‐Type Mg ₃ Sb ₂ Thermoelectrics Zhang, Jiawei; Song, Lirong; Iversen, Bo Brummerstedt Angewandte Chemie International Edition, Vol. 59, Issue 11 https://doi.org/10.1002/anie.201912909	journal	January 2020
Efficient Sc-Doped Mg _{3.05– x} Sc _x SbBi Thermoelectrics Near Room Temperature Shi, Xuemin; Sun, Cheng; Zhang, Xinyue Chemistry of Materials, Vol. 31, Issue 21 https://doi.org/10.1021/acs.chemmater.9b03156	journal	October 2019
On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A = K, Rb, Cs) Miao, Maosheng; Brgoch, Jakoah; Krishnapriyan, Aditi Inorganic Chemistry, Vol. 52, Issue 14 https://doi.org/10.1021/ic400947p	journal	June 2013
Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of UO 2 by Neutron Scattering and Theory Pang, Judy W. L.; Buyers, William J. L.; Chernatynskiy, Aleksandr Physical Review Letters, Vol. 110, Issue 15 https://doi.org/10.1103/PhysRevLett.110.157401	journal	April 2013
Thermoelectric Property Studies on Cu-Doped n-type Cu_xBi₂Te_2.7Se_0.3 Nanocomposites Liu, Wei-Shu; Zhang, Qinyong; Lan, Yucheng Advanced Energy Materials, Vol. 1, Issue 4, p. 577-587 https://doi.org/10.1002/aenm.201100149	journal	June 2011
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
Isotropic Conduction Network and Defect Chemistry in Mg ₃₊ _δ Sb ₂ -Based Layered Zintl Compounds with High Thermoelectric Performance Tamaki, Hiromasa; Sato, Hiroki K.; Kanno, Tsutomu Advanced Materials, Vol. 28, Issue 46 https://doi.org/10.1002/adma.201603955	journal	September 2016
Lone-pair electrons induced anomalous enhancement of thermal transport in strained planar two-dimensional materials Qin, Guangzhao; Qin, Zhenzhen; Wang, Huimin Nano Energy, Vol. 50 https://doi.org/10.1016/j.nanoen.2018.05.040	journal	August 2018
High‐Density Frenkel Defects as Origin of N‐Type Thermoelectric Performance and Low Thermal Conductivity in Mg ₃ Sb ₂ ‐Based Materials Kanno, Tsutomu; Tamaki, Hiromasa; Yoshiya, Masato Advanced Functional Materials, Vol. 31, Issue 13 https://doi.org/10.1002/adfm.202008469	journal	January 2021
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
Significant Role of Mg Stoichiometry in Designing High Thermoelectric Performance for Mg ₃ (Sb,Bi) ₂ -Based n-Type Zintls Shuai, Jing; Ge, Binghui; Mao, Jun Journal of the American Chemical Society, Vol. 140, Issue 5 https://doi.org/10.1021/jacs.7b12767	journal	January 2018
Soft anharmonic phonons and ultralow thermal conductivity in Mg ₃ (Sb, Bi) ₂ thermoelectrics Ding, Jingxuan; Lanigan-Atkins, Tyson; Calderón-Cueva, Mario Science Advances, Vol. 7, Issue 21 https://doi.org/10.1126/sciadv.abg1449	journal	May 2021
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
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Mg ₃ (Bi,Sb) ₂ single crystals towards high thermoelectric performance Pan, Yu; Yao, Mengyu; Hong, Xiaochen Energy & Environmental Science, Vol. 13, Issue 6 https://doi.org/10.1039/D0EE00838A	journal	January 2020
Next-generation thermoelectric cooling modules based on high-performance Mg3(Bi,Sb)2 material Yang, Jiawei; Li, Guodong; Zhu, Hangtian Joule, Vol. 6, Issue 1 https://doi.org/10.1016/j.joule.2021.11.008	journal	January 2022
Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports Shi, Xun; Yang, Jiong; Salvador, James R. Journal of the American Chemical Society, Vol. 133, Issue 20 https://doi.org/10.1021/ja111199y	journal	May 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
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
Manipulation of ionized impurity scattering for achieving high thermoelectric performance in n-type Mg ₃ Sb ₂ -based materials Mao, Jun; Shuai, Jing; Song, Shaowei Proceedings of the National Academy of Sciences, Vol. 114, Issue 40 https://doi.org/10.1073/pnas.1711725114	journal	September 2017
Phonon Lifetime Observation in Epitaxial ScN Film with Inelastic X-Ray Scattering Spectroscopy Uchiyama, H.; Oshima, Y.; Patterson, R. Physical Review Letters, Vol. 120, Issue 23 https://doi.org/10.1103/PhysRevLett.120.235901	journal	June 2018
High thermoelectric performance in low-cost SnS _0.91 Se _0.09 crystals He, Wenke; Wang, Dongyang; Wu, Haijun Science, Vol. 365, Issue 6460 https://doi.org/10.1126/science.aax5123	journal	September 2019
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
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
Anisotropic Structural Collapse of Mg ₃ Sb ₂ and Mg ₃ Bi ₂ at High Pressure Calderón-Cueva, Mario; Peng, Wanyue; Clarke, Samantha M. Chemistry of Materials, Vol. 33, Issue 2 https://doi.org/10.1021/acs.chemmater.0c03678	journal	January 2021
High thermoelectric performance realized through manipulating layered phonon-electron decoupling Su, Lizhong; Wang, Dongyang; Wang, Sining Science, Vol. 375, Issue 6587 https://doi.org/10.1126/science.abn8997	journal	March 2022
Band engineering in Mg ₃ Sb ₂ by alloying with Mg ₃ Bi ₂ for enhanced thermoelectric performance Imasato, Kazuki; Kang, Stephen Dongmin; Ohno, Saneyuki Materials Horizons, Vol. 5, Issue 1 https://doi.org/10.1039/C7MH00865A	journal	January 2018
Cubic AgPb_mSbTe_2+m: Bulk Thermoelectric Materials with High Figure of Merit Hsu, Kuei Fang; Loo, Sim; Guo, Fu Science, Vol. 303, Issue 5659, p. 818-821 https://doi.org/10.1126/science.1092963	journal	February 2004
Maximizing the performance of n-type Mg3Bi2 based materials for room-temperature power generation and thermoelectric cooling Liu, Zihang; Gao, Weihong; Oshima, Hironori Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28798-4	journal	March 2022
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
Chemical bonding origin of the unexpected isotropic physical properties in thermoelectric Mg3Sb2 and related materials Zhang, Jiawei; Song, Lirong; Sist, Mattia Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06980-x	journal	November 2018
Phonon engineering through crystal chemistry Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm11754h	journal	January 2011
Joint effect of magnesium and yttrium on enhancing thermoelectric properties of n-type Zintl Mg3+Y0.02Sb1.5Bi0.5 Song, S. W.; Mao, J.; Bordelon, M. Materials Today Physics, Vol. 8 https://doi.org/10.1016/j.mtphys.2018.12.004	journal	March 2019
Improvement of Low‐Temperature zT in a Mg ₃ Sb ₂ –Mg ₃ Bi ₂ Solid Solution via Mg‐Vapor Annealing Wood, Maxwell; Kuo, Jimmy Jiahong; Imasato, Kazuki Advanced Materials, Vol. 31, Issue 35 https://doi.org/10.1002/adma.201902337	journal	July 2019
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
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
High thermoelectric cooling performance of n-type Mg ₃ Bi ₂ -based materials Mao, Jun; Zhu, Hangtian; Ding, Zhiwei Science, Vol. 365, Issue 6452 https://doi.org/10.1126/science.aax7792	journal	July 2019
High Thermoelectric Performance in PbTe Due to Large Nanoscale Ag2Te Precipitates and La Doping Pei, Yanzhong; Lensch-Falk, Jessica; Toberer, Eric S. Advanced Functional Materials, Vol. 21, Issue 2 https://doi.org/10.1002/adfm.201000878	journal	November 2010
Thinking Like a Chemist: Intuition in Thermoelectric Materials Zeier, Wolfgang G.; Zevalkink, Alex; Gibbs, Zachary M. Angewandte Chemie International Edition, Vol. 55, Issue 24 https://doi.org/10.1002/anie.201508381	journal	April 2016
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Voneshen, D. J.; Refson, K.; Borissenko, E. Nature Materials, Vol. 12, Issue 11 https://doi.org/10.1038/nmat3739	journal	August 2013
Avoided crossing of rattler modes in thermoelectric materials Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B. Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2273	journal	August 2008
An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure Peng, Wanyue; Petretto, Guido; Rignanese, Gian-Marco Joule, Vol. 2, Issue 9 https://doi.org/10.1016/j.joule.2018.06.014	journal	September 2018
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
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
High-performance bulk thermoelectrics with all-scale hierarchical architectures Biswas, Kanishka; He, Jiaqing; Blum, Ivan D. Nature, Vol. 489, Issue 7416, p. 414-418 https://doi.org/10.1038/nature11439	journal	September 2012
All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance Zhao, L. D.; Wu, H. J.; Hao, S. Q. Energy & Environmental Science, Vol. 6, Issue 11 https://doi.org/10.1039/c3ee42187b	journal	January 2013
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
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
Synergistically Optimizing Carrier Concentration and Decreasing Sound Velocity in n-type AgInSe ₂ Thermoelectrics Zhu, Yingcai; Liu, Yong; Wood, Max Chemistry of Materials, Vol. 31, Issue 19 https://doi.org/10.1021/acs.chemmater.9b03011	journal	September 2019
Phonon-engineered extreme thermal conductivity materials Qian, Xin; Zhou, Jiawei; Chen, Gang Nature Materials, Vol. 20, Issue 9 https://doi.org/10.1038/s41563-021-00918-3	journal	March 2021
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
Phase Boundary Mapping to Obtain n-type Mg3Sb2-Based Thermoelectrics Ohno, Saneyuki; Imasato, Kazuki; Anand, Shashwat Joule, Vol. 2, Issue 1 https://doi.org/10.1016/j.joule.2017.11.005	journal	January 2018
Alloy scattering of phonons Gurunathan, Ramya; Hanus, Riley; Snyder, G. Jeffrey Materials Horizons, Vol. 7, Issue 6 https://doi.org/10.1039/C9MH01990A	journal	January 2020

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