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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); 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. https://doi.org/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. https://doi.org/10.1103/PhysRevB.101.064301. https://www.osti.gov/servlets/purl/1597047.
@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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