Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

Feng, Zhenzhen; Fu, Yuhao; Zhang, Yongsheng; Singh, David J.

doi:10.1103/PhysRevB.101.064301

Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

Journal Article · Mon Feb 03 23:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.064301· OSTI ID:1597047

Feng, Zhenzhen ^[1]; Fu, Yuhao ^[2]; Zhang, Yongsheng ^[3]; ^[4]

Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Missouri, Columbia, MO (United States); Henan Univ., Kaifeng (China); University of Missouri
Univ. of Missouri, Columbia, MO (United States); Jilin Univ., Changchun (China)
Univ. of Missouri, Columbia, MO (United States); Univ. of Science and Technology of China, Hefei (China)
Univ. of Missouri, Columbia, MO (United States)

We report that the factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first-principles phonon and thermal conductivity calculations to explore the concept of rattling for stoichiometric-ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two simple metrics, one related to the frequency and the other to bond frustration and anharmonicity. We find that both measures correlate with thermal conductivity. Lastly, this suggests that both may be useful in screening materials for low thermal conductivity.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation of China

Grant/Contract Number:: SC0019114

OSTI ID:: 1597047

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 6 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (67)

Enhancement in Thermoelectric Figure-Of-Merit of an N-Type Half-Heusler Compound by the Nanocomposite Approach Joshi, Giri; Yan, Xiao; Wang, Hengzhi Advanced Energy Materials, Vol. 1, Issue 4, p. 643-647 https://doi.org/10.1002/aenm.201100126	journal	May 2011
Effect of Hf Concentration on Thermoelectric Properties of Nanostructured N-Type Half-Heusler Materials Hf _x Zr _1-x NiSn _0.99 Sb _0.01 Chen, Shuo; Lukas, Kevin C.; Liu, Weishu Advanced Energy Materials, Vol. 3, Issue 9 https://doi.org/10.1002/aenm.201300336	journal	May 2013
Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering Samsonidze, Georgy; Kozinsky, Boris Advanced Energy Materials, Vol. 8, Issue 20 https://doi.org/10.1002/aenm.201800246	journal	April 2018
Covalence and Ionicity in MgAgAs-Type Compounds Bende, David; Grin, Yuri; Wagner, Frank R. Chemistry - A European Journal, Vol. 20, Issue 31 https://doi.org/10.1002/chem.201400299	journal	July 2014
Atomic Displacement Parameters and the Lattice Thermal Conductivity of Clathrate-like Thermoelectric Compounds Sales, B. C.; Chakoumakos, B. C.; Mandrus, D. Journal of Solid State Chemistry, Vol. 146, Issue 2 https://doi.org/10.1006/jssc.1999.8354	journal	September 1999
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
Thermoelectric high ZT half-Heusler alloys Ti1−x−yZrxHfyNiSn (0 ≤ x ≤ 1; 0 ≤ y ≤ 1) Gürth, M.; Rogl, G.; Romaka, V. V. Acta Materialia, Vol. 104 https://doi.org/10.1016/j.actamat.2015.11.022	journal	February 2016
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
Survey of ab initio phonon thermal transport Lindsay, L.; Hua, C.; Ruan, X. L. Materials Today Physics, Vol. 7 https://doi.org/10.1016/j.mtphys.2018.11.008	journal	December 2018
Lorenz number in relation to estimates based on the Seebeck coefficient Putatunda, A.; Singh, D. J. Materials Today Physics, Vol. 8 https://doi.org/10.1016/j.mtphys.2019.01.001	journal	March 2019
Simple rules for the understanding of Heusler compounds Graf, Tanja; Felser, Claudia; Parkin, Stuart S. P. Progress in Solid State Chemistry, Vol. 39, Issue 1 https://doi.org/10.1016/j.progsolidstchem.2011.02.001	journal	May 2011
8 – N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds Bende, David; Wagner, Frank R.; Grin, Yuri Inorganic Chemistry, Vol. 54, Issue 8 https://doi.org/10.1021/acs.inorgchem.5b00135	journal	March 2015
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise The Journal of Physical Chemistry B, Vol. 122, Issue 2 https://doi.org/10.1021/acs.jpcb.7b05296	journal	August 2017
Continuously Enhanced Structural Disorder To Suppress the Lattice Thermal Conductivity of ZrNiSn-Based Half-Heusler Alloys by Multielement and Multisite Alloying with Very Low Hf Content Gong, Bo; Li, Yu; Liu, Fusheng ACS Applied Materials & Interfaces, Vol. 11, Issue 14 https://doi.org/10.1021/acsami.9b00648	journal	March 2019
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
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. 134, Issue 5 https://doi.org/10.1021/ja211185w	journal	January 2012
Thermal Expansion of Ni–Ti–Sn Heusler and Half-Heusler Materials from First-Principles Calculations and Experiments Hermet, P.; Ayral, R. M.; Theron, E. The Journal of Physical Chemistry C, Vol. 118, Issue 39 https://doi.org/10.1021/jp502112f	journal	September 2014
Localized vibrational modes in metallic solids Keppens, V.; Mandrus, D.; Sales, B. C. Nature, Vol. 395, Issue 6705 https://doi.org/10.1038/27625	journal	October 1998
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
A large family of filled skutterudites stabilized by electron count Luo, Huixia; Krizan, Jason W.; Muechler, Lukas Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7489	journal	March 2015
Better thermoelectrics through glass-like crystals Beekman, Matt; Morelli, Donald T.; Nolas, George S. Nature Materials, Vol. 14, Issue 12 https://doi.org/10.1038/nmat4461	journal	November 2015
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective Yang, Jiong; Xi, Lili; Qiu, Wujie npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.15	journal	February 2016
Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03866-w	journal	April 2018
Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance Zhu, Hangtian; Mao, Jun; Li, Yuwei Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08223-5	journal	January 2019
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites Shi, Xiaoya; Yang, Jiong; Wu, Lijun Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14641	journal	October 2015
Effect of substitutions on the thermoelectric figure of merit of half-Heusler phases at 800 °C Culp, Slade R.; Poon, S. Joseph; Hickman, Nicoleta Applied Physics Letters, Vol. 88, Issue 4 https://doi.org/10.1063/1.2168019	journal	January 2006
The effect of rare-earth filling on the lattice thermal conductivity of skutterudites Nolas, G. S.; Slack, G. A.; Morelli, D. T. Journal of Applied Physics, Vol. 79, Issue 8 https://doi.org/10.1063/1.361828	journal	January 1996
Thermoelectric transport trends in group 4 half-Heusler alloys Berland, Kristian; Shulumba, Nina; Hellman, Olle Journal of Applied Physics, Vol. 126, Issue 14 https://doi.org/10.1063/1.5117288	journal	October 2019
Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations Ding, Guangqian; Gao, G. Y.; Yao, K. L. Journal of Physics D: Applied Physics, Vol. 48, Issue 23 https://doi.org/10.1088/0022-3727/48/23/235302	journal	May 2015
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
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
Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds Feng, Zhenzhen; Fu, Yuhao; Putatunda, Aditya Physical Review B, Vol. 100, Issue 8 https://doi.org/10.1103/PhysRevB.100.085202	journal	August 2019
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
Beyond the isotropic-model approximation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physical Review B, Vol. 53, Issue 14 https://doi.org/10.1103/PhysRevB.53.9064	journal	April 1996
Calculated thermoelectric properties of La-filled skutterudites Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRevB.56.R1650	journal	July 1997
Effect of partial void filling on the lattice thermal conductivity of skutterudites Nolas, G. S.; Cohn, J. L.; Slack, G. A. Physical Review B, Vol. 58, Issue 1 https://doi.org/10.1103/PhysRevB.58.164	journal	July 1998
Transport properties of pure and doped M NiSn ( M =Zr, Hf) Uher, C.; Yang, J.; Hu, S. Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8615	journal	April 1999
Structural properties and thermal conductivity of crystalline Ge clathrates Nolas, G. S.; Weakley, T. J. R.; Cohn, J. L. Physical Review B, Vol. 61, Issue 6 https://doi.org/10.1103/PhysRevB.61.3845	journal	February 2000
Lattice dynamics and reduced thermal conductivity of filled skutterudites Feldman, J. L.; Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 61, Issue 14 https://doi.org/10.1103/PhysRevB.61.R9209	journal	April 2000
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds Lee, Mal-Soon; Poudeu, Ferdinand P.; Mahanti, S. D. Physical Review B, Vol. 83, Issue 8 https://doi.org/10.1103/PhysRevB.83.085204	journal	February 2011
Thermal conductivity of half-Heusler compounds from first-principles calculations Shiomi, Junichiro; Esfarjani, Keivan; Chen, Gang Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104302	journal	September 2011
Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 − x alloys from first principles Li, Wu; Lindsay, L.; Broido, D. A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174307	journal	November 2012
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, I. A. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104111	journal	March 2013
Phonon thermal transport in Bi 2 Te 3 from first principles Hellman, Olle; Broido, David A. Physical Review B, Vol. 90, Issue 13 https://doi.org/10.1103/PhysRevB.90.134309	journal	October 2014
Distributions of phonon lifetimes in Brillouin zones Togo, Atsushi; Chaput, Laurent; Tanaka, Isao Physical Review B, Vol. 91, Issue 9 https://doi.org/10.1103/PhysRevB.91.094306	journal	March 2015
Reduced thermal conductivity of TiNiSn/HfNiSn superlattices Hołuj, Paulina; Euler, Christoph; Balke, Benjamin Physical Review B, Vol. 92, Issue 12 https://doi.org/10.1103/PhysRevB.92.125436	journal	September 2015
Lattice thermal conductivity of Ti x Zr y Hf 1 − x − y NiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes Eliassen, Simen N. H.; Katre, Ankita; Madsen, Georg K. H. Physical Review B, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevB.95.045202	journal	January 2017
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
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 111, Issue 2, Article No. 025901 https://doi.org/10.1103/PhysRevLett.111.025901	journal	July 2013
Glasslike Heat Conduction in High-Mobility Crystalline Semiconductors Cohn, J. L.; Nolas, G. S.; Fessatidis, V. Physical Review Letters, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevLett.82.779	journal	January 1999
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling Carrete, Jesús; Li, Wu; Mingo, Natalio Physical Review X, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevX.4.011019	journal	February 2014
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
Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen Science Advances, Vol. 5, Issue 6 https://doi.org/10.1126/sciadv.aav5813	journal	June 2019
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
THERMOELECTRIC MATERIALS:Holey and Unholey Semiconductors Tritt, T. M. Science, Vol. 283, Issue 5403 https://doi.org/10.1126/science.283.5403.804	journal	February 1999
Advances in thermoelectric materials research: Looking back and moving forward He, Jian; Tritt, Terry M. Science, Vol. 357, Issue 6358 https://doi.org/10.1126/science.aak9997	journal	September 2017
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, Igor A. arXiv https://doi.org/10.48550/arxiv.1303.1145	text	January 2013
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling Carrete, Jesús; Li, Wu; Mingo, Natalio arXiv https://doi.org/10.48550/arxiv.1401.2439	text	January 2014
Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory Takabatake, Toshiro; Suekuni, Koichiro; Nakayama, Tsuneyoshi arXiv https://doi.org/10.48550/arxiv.1402.5756	text	January 2014
Distribution of phonon lifetime in Brillouin zone Togo, Atsushi; Chaput, Laurent; Tanaka, Isao arXiv https://doi.org/10.48550/arxiv.1501.00691	text	January 2015
A large new family of filled skutterudites stabilized by electron count Luo, Huixia; Krizan, Jason W.; Muechler, Lukas arXiv https://doi.org/10.48550/arxiv.1502.03127	text	January 2015
Examining the thermal conductivity of half-Heusler alloy TiNiSn by first-principles calculations Ding, Guangqian; Gao, G. Y.; Yao, K. L. arXiv https://doi.org/10.48550/arxiv.1505.02845	text	January 2015
Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering Samsonidze, Georgy; Kozinsky, Boris arXiv https://doi.org/10.48550/arxiv.1511.08115	text	January 2015
Lattice dynamics and reduced thermal conductivity of filled skutterudites Feldman, J. L.; Singh, D. J.; Mazin, I. I. arXiv https://doi.org/10.48550/arxiv.cond-mat/9906028	text	January 1999

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