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Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors
Abstract
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.
- Authors:
-
[4]
- Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Missouri, Columbia, MO (United States); Henan Univ., Kaifeng (China)
- 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)
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation of China
- OSTI Identifier:
- 1597047
- Grant/Contract Number:
- [SC0019114; 11774347]
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- [ Journal Volume: 101; Journal Issue: 6]; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Thermoelectrics; Acoustic phonons; Lattice thermal conductivity; Optical phonons
Citation Formats
Feng, Zhenzhen, Fu, Yuhao, Zhang, Yongsheng, and Singh, David J. Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.064301.
Feng, Zhenzhen, Fu, Yuhao, Zhang, Yongsheng, & Singh, David J. Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors. United States. doi:10.1103/PhysRevB.101.064301.
Feng, Zhenzhen, Fu, Yuhao, Zhang, Yongsheng, and Singh, David J. Tue .
"Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors". United States. doi:10.1103/PhysRevB.101.064301.
@article{osti_1597047,
title = {Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors},
author = {Feng, Zhenzhen and Fu, Yuhao and Zhang, Yongsheng and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.101.064301},
journal = {Physical Review B},
number = [6],
volume = [101],
place = {United States},
year = {2020},
month = {2}
}
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Works referenced in this record:
Materials for thermoelectric energy conversion
journal, April 1988
- Wood, C
- Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
Advances in thermoelectric materials research: Looking back and moving forward
journal, September 2017
- He, Jian; Tritt, Terry M.
- Science, Vol. 357, Issue 6358
THERMOELECTRIC MATERIALS:Holey and Unholey Semiconductors
journal, February 1999
- Tritt, T. M.
- Science, Vol. 283, Issue 5403
Better thermoelectrics through glass-like crystals
journal, November 2015
- Beekman, Matt; Morelli, Donald T.; Nolas, George S.
- Nature Materials, Vol. 14, Issue 12
Glasslike Heat Conduction in High-Mobility Crystalline Semiconductors
journal, January 1999
- Cohn, J. L.; Nolas, G. S.; Fessatidis, V.
- Physical Review Letters, Vol. 82, Issue 4
Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory
journal, June 2014
- Takabatake, Toshiro; Suekuni, Koichiro; Nakayama, Tsuneyoshi
- Reviews of Modern Physics, Vol. 86, Issue 2
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996
- Sales, B. C.; Mandrus, D.; Williams, R. K.
- Science, Vol. 272, Issue 5266
The effect of rare-earth filling on the lattice thermal conductivity of skutterudites
journal, January 1996
- Nolas, G. S.; Slack, G. A.; Morelli, D. T.
- Journal of Applied Physics, Vol. 79, Issue 8
Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports
journal, May 2011
- Shi, Xun; Yang, Jiong; Salvador, James R.
- Journal of the American Chemical Society, Vol. 133, Issue 20
Effect of partial void filling on the lattice thermal conductivity of skutterudites
journal, July 1998
- Nolas, G. S.; Cohn, J. L.; Slack, G. A.
- Physical Review B, Vol. 58, Issue 1
A large family of filled skutterudites stabilized by electron count
journal, March 2015
- Luo, Huixia; Krizan, Jason W.; Muechler, Lukas
- Nature Communications, Vol. 6, Issue 1
Calculated thermoelectric properties of La-filled skutterudites
journal, July 1997
- Singh, D. J.; Mazin, I. I.
- Physical Review B, Vol. 56, Issue 4
Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites
journal, October 2015
- Shi, Xiaoya; Yang, Jiong; Wu, Lijun
- Scientific Reports, Vol. 5, Issue 1
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016
- Yang, Jiong; Xi, Lili; Qiu, Wujie
- npj Computational Materials, Vol. 2, Issue 1
Survey of ab initio phonon thermal transport
journal, December 2018
- Lindsay, L.; Hua, C.; Ruan, X. L.
- Materials Today Physics, Vol. 7
Atomic Displacement Parameters and the Lattice Thermal Conductivity of Clathrate-like Thermoelectric Compounds
journal, September 1999
- Sales, B. C.; Chakoumakos, B. C.; Mandrus, D.
- Journal of Solid State Chemistry, Vol. 146, Issue 2
Localized vibrational modes in metallic solids
journal, October 1998
- Keppens, V.; Mandrus, D.; Sales, B. C.
- Nature, Vol. 395, Issue 6705
Lattice dynamics and reduced thermal conductivity of filled skutterudites
journal, April 2000
- Feldman, J. L.; Singh, D. J.; Mazin, I. I.
- Physical Review B, Vol. 61, Issue 14
Thermal conductivity of bulk and nanowire Mg Si Sn alloys from first principles
journal, November 2012
- Li, Wu; Lindsay, L.; Broido, D. A.
- Physical Review B, Vol. 86, Issue 17
ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014
- Li, Wu; Carrete, Jesús; A. Katcho, Nebil
- Computer Physics Communications, Vol. 185, Issue 6
Distributions of phonon lifetimes in Brillouin zones
journal, March 2015
- Togo, Atsushi; Chaput, Laurent; Tanaka, Isao
- Physical Review B, Vol. 91, Issue 9
Phonon thermal transport in from first principles
journal, October 2014
- Hellman, Olle; Broido, David A.
- Physical Review B, Vol. 90, Issue 13
Transport properties of pure and doped M NiSn ( M =Zr, Hf)
journal, April 1999
- Uher, C.; Yang, J.; Hu, S.
- Physical Review B, Vol. 59, Issue 13
Enhancement in Thermoelectric Figure-Of-Merit of an N-Type Half-Heusler Compound by the Nanocomposite Approach
journal, May 2011
- Joshi, Giri; Yan, Xiao; Wang, Hengzhi
- Advanced Energy Materials, Vol. 1, Issue 4, p. 643-647
Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds
journal, February 2011
- Lee, Mal-Soon; Poudeu, Ferdinand P.; Mahanti, S. D.
- Physical Review B, Vol. 83, Issue 8
Thermoelectric high ZT half-Heusler alloys Ti1−x−yZrxHfyNiSn (0 ≤ x ≤ 1; 0 ≤ y ≤ 1)
journal, February 2016
- Gürth, M.; Rogl, G.; Romaka, V. V.
- Acta Materialia, Vol. 104
Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018
- Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan
- Nature Communications, Vol. 9, Issue 1
Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering
journal, April 2018
- Samsonidze, Georgy; Kozinsky, Boris
- Advanced Energy Materials, Vol. 8, Issue 20
Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
journal, January 2019
- Zhu, Hangtian; Mao, Jun; Li, Yuwei
- Nature Communications, Vol. 10, Issue 1
Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
journal, June 2019
- Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen
- Science Advances, Vol. 5, Issue 6
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014
- Carrete, Jesús; Li, Wu; Mingo, Natalio
- Physical Review X, Vol. 4, Issue 1
Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011
- Shiomi, Junichiro; Esfarjani, Keivan; Chen, Gang
- Physical Review B, Vol. 84, Issue 10
Effect of substitutions on the thermoelectric figure of merit of half-Heusler phases at 800 °C
journal, January 2006
- Culp, Slade R.; Poon, S. Joseph; Hickman, Nicoleta
- Applied Physics Letters, Vol. 88, Issue 4
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
journal, May 2013
- Chen, Shuo; Lukas, Kevin C.; Liu, Weishu
- Advanced Energy Materials, Vol. 3, Issue 9
Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations
journal, May 2015
- Ding, Guangqian; Gao, G. Y.; Yao, K. L.
- Journal of Physics D: Applied Physics, Vol. 48, Issue 23
Reduced thermal conductivity of TiNiSn/HfNiSn superlattices
journal, September 2015
- Hołuj, Paulina; Euler, Christoph; Balke, Benjamin
- Physical Review B, Vol. 92, Issue 12
Lattice thermal conductivity of half-Heusler alloys calculated from first principles: Key role of nature of phonon modes
journal, January 2017
- Eliassen, Simen N. H.; Katre, Ankita; Madsen, Georg K. H.
- Physical Review B, Vol. 95, Issue 4
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
journal, March 2019
- Gong, Bo; Li, Yu; Liu, Fusheng
- ACS Applied Materials & Interfaces, Vol. 11, Issue 14
Thermoelectric transport trends in group 4 half-Heusler alloys
journal, October 2019
- Berland, Kristian; Shulumba, Nina; Hellman, Olle
- Journal of Applied Physics, Vol. 126, Issue 14
Lorenz number in relation to estimates based on the Seebeck coefficient
journal, March 2019
- Putatunda, A.; Singh, D. J.
- Materials Today Physics, Vol. 8
Resonant bonding leads to low lattice thermal conductivity
journal, April 2014
- Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
- Nature Communications, Vol. 5, Issue 1
Thermal Expansion of Ni–Ti–Sn Heusler and Half-Heusler Materials from First-Principles Calculations and Experiments
journal, September 2014
- Hermet, P.; Ayral, R. M.; Theron, E.
- The Journal of Physical Chemistry C, Vol. 118, Issue 39
Simple rules for the understanding of Heusler compounds
journal, May 2011
- Graf, Tanja; Felser, Claudia; Parkin, Stuart S. P.
- Progress in Solid State Chemistry, Vol. 39, Issue 1
8 – N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds
journal, March 2015
- Bende, David; Wagner, Frank R.; Grin, Yuri
- Inorganic Chemistry, Vol. 54, Issue 8
Covalence and Ionicity in MgAgAs-Type Compounds
journal, July 2014
- Bende, David; Grin, Yuri; Wagner, Frank R.
- Chemistry - A European Journal, Vol. 20, Issue 31
Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds
journal, August 2019
- Feng, Zhenzhen; Fu, Yuhao; Putatunda, Aditya
- Physical Review B, Vol. 100, Issue 8
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods
journal, August 2017
- Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise
- The Journal of Physical Chemistry B, Vol. 122, Issue 2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996
- Omini, M.; Sparavigna, A.
- Physical Review B, Vol. 53, Issue 14
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013
- Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.
- Physical Review B, Vol. 87, Issue 10
Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959
- Callaway, Joseph
- Physical Review, Vol. 113, Issue 4
Structural properties and thermal conductivity of crystalline Ge clathrates
journal, February 2000
- Nolas, G. S.; Weakley, T. J. R.; Cohn, J. L.
- Physical Review B, Vol. 61, Issue 6
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013
- Lindsay, L.; Broido, D. A.; Reinecke, T. L.
- Physical Review Letters, Vol. 111, Issue 2, Article No. 025901
The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017
- Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier
- Physical Review B, Vol. 96, Issue 10