skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 4, 2021

Title: 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:
 [1];  [2];  [3]; ORCiD logo [4]
  1. Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Missouri, Columbia, MO (United States); Henan Univ., Kaifeng (China)
  2. Univ. of Missouri, Columbia, MO (United States); Jilin Univ., Changchun (China)
  3. Univ. of Missouri, Columbia, MO (United States); Univ. of Science and Technology of China, Hefei (China)
  4. 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}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 4, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Materials for thermoelectric energy conversion
journal, April 1988


Advances in thermoelectric materials research: Looking back and moving forward
journal, September 2017


THERMOELECTRIC MATERIALS:Holey and Unholey Semiconductors
journal, February 1999


Better thermoelectrics through glass-like crystals
journal, November 2015

  • Beekman, Matt; Morelli, Donald T.; Nolas, George S.
  • Nature Materials, Vol. 14, Issue 12
  • DOI: 10.1038/nmat4461

Glasslike Heat Conduction in High-Mobility Crystalline Semiconductors
journal, January 1999


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
  • DOI: 10.1103/RevModPhys.86.669

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996


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
  • DOI: 10.1063/1.361828

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
  • DOI: 10.1021/ja111199y

Effect of partial void filling on the lattice thermal conductivity of skutterudites
journal, July 1998


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
  • DOI: 10.1038/ncomms7489

Calculated thermoelectric properties of La-filled skutterudites
journal, July 1997


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
  • DOI: 10.1038/srep14641

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016


Survey of ab initio phonon thermal transport
journal, December 2018


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
  • DOI: 10.1006/jssc.1999.8354

Localized vibrational modes in metallic solids
journal, October 1998

  • Keppens, V.; Mandrus, D.; Sales, B. C.
  • Nature, Vol. 395, Issue 6705
  • DOI: 10.1038/27625

Lattice dynamics and reduced thermal conductivity of filled skutterudites
journal, April 2000


Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


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
  • DOI: 10.1016/j.cpc.2014.02.015

Distributions of phonon lifetimes in Brillouin zones
journal, March 2015


Phonon thermal transport in Bi 2 Te 3 from first principles
journal, October 2014


Transport properties of pure and doped M NiSn ( M =Zr, Hf)
journal, April 1999


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
  • DOI: 10.1002/aenm.201100126

Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds
journal, February 2011


Thermoelectric high ZT half-Heusler alloys Ti1−x−yZrxHfyNiSn (0 ≤ x ≤ 1; 0 ≤ y ≤ 1)
journal, February 2016


Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018


Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering
journal, April 2018


Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
journal, January 2019


Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
journal, June 2019


Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014


Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011


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
  • DOI: 10.1063/1.2168019

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
  • DOI: 10.1002/aenm.201300336

Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations
journal, May 2015


Reduced thermal conductivity of TiNiSn/HfNiSn superlattices
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
journal, January 2017


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
  • DOI: 10.1063/1.5117288

Lorenz number in relation to estimates based on the Seebeck coefficient
journal, March 2019


Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

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
  • DOI: 10.1021/jp502112f

Simple rules for the understanding of Heusler compounds
journal, May 2011


8 – N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds
journal, March 2015


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
  • DOI: 10.1002/chem.201400299

Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds
journal, August 2019


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
  • DOI: 10.1021/acs.jpcb.7b05296

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996


First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013


Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959


Structural properties and thermal conductivity of crystalline Ge clathrates
journal, February 2000


First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013


The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017