Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds
Abstract
In this study, we adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity σ and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. Lastly, we apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.
- Authors:
-
- Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Science and Technology of China, Hefei (China); Univ. of Missouri, Columbia, MO (United States)
- Univ. of Missouri, Columbia, MO (United States)
- Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Science and Technology of China, Hefei (China)
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
- OSTI Identifier:
- 1556124
- Alternate Identifier(s):
- OSTI ID: 1556836
- Grant/Contract Number:
- SC0019114
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; half-Heusler
Citation Formats
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, and Singh, David J. Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.100.085202.
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, & Singh, David J. Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds. United States. https://doi.org/10.1103/PhysRevB.100.085202
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, and Singh, David J. Mon .
"Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds". United States. https://doi.org/10.1103/PhysRevB.100.085202. https://www.osti.gov/servlets/purl/1556124.
@article{osti_1556124,
title = {Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds},
author = {Feng, Zhenzhen and Fu, Yuhao and Putatunda, Aditya and Zhang, Yongsheng and Singh, David J.},
abstractNote = {In this study, we adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity σ and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. Lastly, we apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.},
doi = {10.1103/PhysRevB.100.085202},
journal = {Physical Review B},
number = 8,
volume = 100,
place = {United States},
year = {Mon Aug 12 00:00:00 EDT 2019},
month = {Mon Aug 12 00:00:00 EDT 2019}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials
journal, September 2015
- Fu, Chenguang; Bai, Shengqiang; Liu, Yintu
- Nature Communications, Vol. 6, Issue 1
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
High performance p-type half-Heusler thermoelectric materials
journal, February 2018
- Yu, Junjie; Xia, Kaiyang; Zhao, Xinbing
- Journal of Physics D: Applied Physics, Vol. 51, Issue 11
Beware of plausible predictions of fantasy materials
journal, February 2019
- Zunger, Alex
- Nature, Vol. 566, Issue 7745
Localized vibrational modes in metallic solids
journal, October 1998
- Keppens, V.; Mandrus, D.; Sales, B. C.
- Nature, Vol. 395, Issue 6705
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Phonon scattering at grain boundaries in heavily doped fine-grained silicon–germanium alloys
journal, April 1981
- Rowe, D. M.; Shukla, V. S.; Savvides, N.
- Nature, Vol. 290, Issue 5809
Thermoelectric Properties of : Model and Optimization of
journal, February 2016
- Sun, Jifeng; Singh, David J.
- Physical Review Applied, Vol. 5, Issue 2
Magnetism in Na-filled Fe-based skutterudites
journal, June 2015
- Xing, Guangzong; Fan, Xiaofeng; Zheng, Weitao
- Scientific Reports, Vol. 5, Issue 1
Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011
- Koller, David; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 83, Issue 19
The relation between single crystal elasticity and the effective elastic behaviour of polycrystalline materials: theory, measurement and computation
journal, November 1999
- Toonder, J. M. J. den; Dommelen, J. A. W. van; Baaijens, F. P. T.
- Modelling and Simulation in Materials Science and Engineering, Vol. 7, Issue 6
Thermoelectric properties of p-type cubic and rhombohedral GeTe
journal, May 2018
- Xing, Guangzong; Sun, Jifeng; Li, Yuwei
- Journal of Applied Physics, Vol. 123, Issue 19
Enhanced power factor and reduced Lorenz number in the Wiedemann–Franz law due to pudding mold type band structures
journal, April 2017
- Usui, Hidetomo; Kuroki, Kazuhiko
- Journal of Applied Physics, Vol. 121, Issue 16
Survey of ab initio phonon thermal transport
journal, December 2018
- Lindsay, L.; Hua, C.; Ruan, X. L.
- Materials Today Physics, Vol. 7
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
journal, November 2010
- Kim, Yoon-Suk; Marsman, Martijn; Kresse, Georg
- Physical Review B, Vol. 82, Issue 20
Connecting Thermoelectric Performance and Topological-Insulator Behavior: and from First Principles
journal, January 2015
- Shi, Hongliang; Parker, David; Du, Mao-Hua
- Physical Review Applied, Vol. 3, Issue 1
Perspective: n-type oxide thermoelectrics via visual search strategies
journal, February 2016
- Xing, Guangzong; Sun, Jifeng; Ong, Khuong P.
- APL Materials, Vol. 4, Issue 5
Deformation Potentials and Mobilities in Non-Polar Crystals
journal, October 1950
- Bardeen, J.; Shockley, W.
- Physical Review, Vol. 80, Issue 1
Automated Search for New Thermoelectric Materials: The Case of LiZnSb
journal, September 2006
- Madsen, Georg K. H.
- Journal of the American Chemical Society, Vol. 128, Issue 37
Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011
- Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
- Nature, Vol. 473, Issue 7345, p. 66-69
High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands
journal, April 2013
- Parker, David; Chen, Xin; Singh, David J.
- Physical Review Letters, Vol. 110, Issue 14
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015
- Gautier, Romain; Zhang, Xiuwen; Hu, Linhua
- Nature Chemistry, Vol. 7, Issue 4
Thermoelectric Materials for Space and Automotive Power Generation
journal, March 2006
- Yang, Jihui; Caillat, Thierry
- MRS Bulletin, Vol. 31, Issue 3
Lower limit to the thermal conductivity of disordered crystals
journal, September 1992
- Cahill, David G.; Watson, S. K.; Pohl, R. O.
- Physical Review B, Vol. 46, Issue 10, p. 6131-6140
Recent progress in half-Heusler thermoelectric materials
journal, April 2016
- Huang, Lihong; Zhang, Qinyong; Yuan, Bo
- Materials Research Bulletin, Vol. 76
Magnetism of new semi-Heusler compounds FeVSn and CoVSn
journal, July 2001
- Lue, C. S.; Oner, Y.; Naugle, D. G.
- IEEE Transactions on Magnetics, Vol. 37, Issue 4
Theory of band warping and its effects on thermoelectronic transport properties
journal, April 2014
- Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.
- Physical Review B, Vol. 89, Issue 15
Looking for new thermoelectric materials among TMX intermetallics using high-throughput calculations
journal, January 2019
- Barreteau, Celine; Crivello, Jean-Claude; Joubert, Jean-Marc
- Computational Materials Science, Vol. 156
Development of novel thermoelectric materials by reduction of lattice thermal conductivity
journal, February 2010
- Wan, Chunlei; Wang, Yifeng; Wang, Ning
- Science and Technology of Advanced Materials, Vol. 11, Issue 4
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
Erratum: Electronic fitness function for screening semiconductors as thermoelectric materials [Phys. Rev. Materials 1 , 065405 (2017)]
journal, December 2017
- Xing, Guangzong; Sun, Jifeng; Li, Yuwei
- Physical Review Materials, Vol. 1, Issue 7
Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach
journal, June 2013
- Zakutayev, Andriy; Zhang, Xiuwen; Nagaraja, Arpun
- Journal of the American Chemical Society, Vol. 135, Issue 27
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
Computational investigation of half-Heusler compounds for spintronics applications
journal, January 2017
- Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram
- Physical Review B, Vol. 95, Issue 2
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
Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
journal, December 2018
- He, Xin; Singh, David J.; Boon-on, Patsorn
- Journal of the American Chemical Society, Vol. 140, Issue 51
Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009
- Ward, A.; Broido, D. A.; Stewart, Derek A.
- Physical Review B, Vol. 80, Issue 12
High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX 2 Compounds
journal, April 2019
- Li, Ruoxi; Li, Xin; Xi, Lili
- ACS Applied Materials & Interfaces, Vol. 11, Issue 28
Active learning for accelerated design of layered materials
journal, December 2018
- Bassman, Lindsay; Rajak, Pankaj; Kalia, Rajiv K.
- npj Computational Materials, Vol. 4, Issue 1
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010
- Singh, David J.
- Physical Review B, Vol. 82, Issue 20
SKUTTERUDITES: A Phonon-Glass-Electron Crystal Approach to Advanced Thermoelectric Energy Conversion Applications
journal, August 1999
- Nolas, G. S.; Morelli, D. T.; Tritt, Terry M.
- Annual Review of Materials Science, Vol. 29, Issue 1
Prospective high thermoelectric performance of the heavily -doped half-Heusler compound CoVSn
journal, May 2017
- Shi, Hongliang; Ming, Wenmei; Parker, David S.
- Physical Review B, Vol. 95, Issue 19
Advances in thermoelectric materials research: Looking back and moving forward
journal, September 2017
- He, Jian; Tritt, Terry M.
- Science, Vol. 357, Issue 6358
Thermoelectric Response Near a Quantum Critical Point: The Case of
journal, October 2007
- Izawa, K.; Behnia, K.; Matsuda, Y.
- Physical Review Letters, Vol. 99, Issue 14
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
Thermoelectric properties of AMg 2 X 2 , AZn 2 Sb 2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba 2 ZnX 2 (X = Sb, Bi) Zintl compounds
journal, January 2017
- Sun, Jifeng; Singh, David J.
- Journal of Materials Chemistry A, Vol. 5, Issue 18
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
Unified theory of thermal transport in crystals and glasses
journal, May 2019
- Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco
- Nature Physics, Vol. 15, Issue 8
Power Generation from Nanostructured Half-Heusler Thermoelectrics for Efficient and Robust Energy Harvesting
journal, October 2018
- Black, Daylon; Schoensee, Luke; Richardson, Joseph
- ACS Applied Energy Materials, Vol. 1, Issue 11
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
Lattice Vibrations and Heat Transport in Crystals and Glasses
journal, October 1988
- Cahill, D. G.; Pohl, R. O.
- Annual Review of Physical Chemistry, Vol. 39, Issue 1
Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017
- Zhu, Tiejun; Liu, Yintu; Fu, Chenguang
- Advanced Materials, Vol. 29, Issue 14
Design Concepts for Improved Thermoelectric Materials
journal, January 1997
- Slack, Glen A.
- MRS Proceedings, Vol. 478
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
Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of -Type
journal, June 2015
- Parker, David S.; May, Andrew F.; Singh, David J.
- Physical Review Applied, Vol. 3, Issue 6
Structure of Alpha GeTe
journal, May 1966
- Goldak, J.; Barrett, C. S.; Innes, D.
- The Journal of Chemical Physics, Vol. 44, Issue 9
Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2
journal, September 2017
- Sun, Jifeng; Shuai, Jing; Ren, Zhifeng
- Materials Today Physics, Vol. 2
Materials for thermoelectric energy conversion
journal, April 1988
- Wood, C
- Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008
- Bell, L. E.
- Science, Vol. 321, Issue 5895, p. 1457-1461
Large thermoelectric power in single crystals
journal, November 1997
- Terasaki, I.; Sasago, Y.; Uchinokura, K.
- Physical Review B, Vol. 56, Issue 20
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009
- Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
- Nature Physics, Vol. 5, Issue 6, p. 438-442
Investigation of the Thermoelectric Properties of LiAlSi and LiAlGe
journal, February 2010
- Barth, Joachim; Fecher, Gerhard H.; Schwind, Markus
- Journal of Electronic Materials, Vol. 39, Issue 9
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
Effects of partial substitution of Ni by Pd on the thermoelectric properties of ZrNiSn-based half-Heusler compounds
journal, December 2001
- Shen, Q.; Chen, L.; Goto, T.
- Applied Physics Letters, Vol. 79, Issue 25
Harnessing Topological Band Effects in Bismuth Telluride Selenide for Large Enhancements in Thermoelectric Properties through Isovalent Doping
journal, May 2016
- Devender, ; Gehring, Pascal; Gaul, Andrew
- Advanced Materials, Vol. 28, Issue 30
Roles of spin fluctuations and rattling in magnetic and thermoelectric properties of AT4Sb12 (A=Ca, Sr, Ba, La; T=Fe, Ru, Os)
journal, August 2006
- Takabatake, T.; Matsuoka, E.; Narazu, S.
- Physica B: Condensed Matter, Vol. 383, Issue 1
Polytypism and Unique Site Preference in LiZnSb: A Superior Thermoelectric Reveals Its True Colors
journal, October 2016
- White, Miles A.; Miller, Gordon J.; Vela, Javier
- Journal of the American Chemical Society, Vol. 138, Issue 44
Carrier-Concentration-Dependent Superconductivity in SnTe and GeTe
journal, January 1969
- Allen, Philip B.; Cohen, Marvin L.
- Physical Review, Vol. 177, Issue 2
Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite
journal, August 2016
- Fu, Yuhao; Singh, David J.; Li, Wu
- Physical Review B, Vol. 94, Issue 7
Strategies for discovery and optimization of thermoelectric materials: Role of real objects and local fields
journal, May 2018
- Zhu, Hao; Xiao, Chong
- Frontiers of Physics, Vol. 13, Issue 3
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
Topological insulators and thermoelectric materials
journal, November 2012
- Müchler, Lukas; Casper, Frederick; Yan, Binghai
- physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 1-2
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
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008
- Poudel, B.; Hao, Q.; Ma, Y.
- Science, Vol. 320, Issue 5876, p. 634-638
A novel p-type half-Heusler from high-throughput transport and defect calculations
journal, January 2016
- Bhattacharya, Sandip; Madsen, Georg K. H.
- Journal of Materials Chemistry C, Vol. 4, Issue 47
Efficient Photothermoelectric Conversion in Lateral Topological Insulator Heterojunctions
journal, December 2016
- Mashhadi, Soudabeh; Duong, Dinh Loc; Burghard, Marko
- Nano Letters, Vol. 17, Issue 1
Importance of non-parabolic band effects in the thermoelectric properties of semiconductors
journal, November 2013
- Chen, Xin; Parker, David; Singh, David J.
- Scientific Reports, Vol. 3, Issue 1
Superconductivity: Nitride offers 30K transition?
journal, April 1984
- Papaconstantopoulos, D. A.; Pickett, W. E.; Klein, B. M.
- Nature, Vol. 308, Issue 5959
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
Electronic fitness function for screening semiconductors as thermoelectric materials
journal, November 2017
- Xing, Guangzong; Sun, Jifeng; Li, Yuwei
- Physical Review Materials, Vol. 1, Issue 6
Lorenz number in relation to estimates based on the Seebeck coefficient
journal, March 2019
- Putatunda, A.; Singh, D. J.
- Materials Today Physics, Vol. 8
Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002
- Schwarz, K.; Blaha, P.; Madsen, G. K. H.
- Computer Physics Communications, Vol. 147, Issue 1-2
Automated Search for New Thermoelectric Materials: The Case of LiZnSb.
journal, December 2006
- Madsen, Georg K. H.
- ChemInform, Vol. 37, Issue 51
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Ab initio theory of the lattice thermal conductivity in diamond
text, January 2009
- Ward, Alister; Broido, David; Stewart, Derek A.
- Universität Regensburg
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
text, January 2014
- Carrete, Jesús; Li, Wu; Mingo, Natalio
- arXiv
Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
text, January 2014
- Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.
- arXiv
Computational Investigation of Half-Heusler Compounds for Spintronics Applications
text, January 2016
- Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram
- arXiv
Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
text, January 2019
- He, Xin; Singh, David J.; Boon-on, Patsorn
- arXiv
Works referencing / citing this record:
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
text, January 2020
- Feng, Zhenzhen; Fu, Yuhao; Zhang, Yongsheng
- arXiv
Figures / Tables found in this record: