Intrinsic low thermal conductivity in weakly ionic rocksalt structures
Abstract
A fundamental challenge in thermoelectric (TE) material research is meeting the simultaneous requirements of high carrier mobility and low thermal conductivity. Simple crystal structures are ideal for maintaining high carrier mobility, but they usually have high thermal conductivity. Here we show by first-principles lattice dynamics and Boltzmann transport calculations that weakly ionic rocksalt structures exhibit strong lattice anharmonicity and low acoustic-phonon group velocity, which combine to produce intrinsic low thermal conductivity. As a result, we unveil microscopic mechanisms that explain experimental observations and provide insights for TE material design and discovery.
- Authors:
-
- Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and HiPSEC
- Auburn Univ., AL (United States). Physics Dept.
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
- Univ. of Washington, Seattle, WA (United States). Dept. of Materials Science
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Univ. of Nevada, Las Vegas, NV (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1265604
- Alternate Identifier(s):
- OSTI ID: 1198663; OSTI ID: 1332444
- Grant/Contract Number:
- NA0001982; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 2; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Zhang, Yi, Dong, Jianjun, Kent, Paul R. C., Yang, Jihui, and Chen, Changfeng. Intrinsic low thermal conductivity in weakly ionic rocksalt structures. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.020301.
Zhang, Yi, Dong, Jianjun, Kent, Paul R. C., Yang, Jihui, & Chen, Changfeng. Intrinsic low thermal conductivity in weakly ionic rocksalt structures. United States. https://doi.org/10.1103/PhysRevB.92.020301
Zhang, Yi, Dong, Jianjun, Kent, Paul R. C., Yang, Jihui, and Chen, Changfeng. Mon .
"Intrinsic low thermal conductivity in weakly ionic rocksalt structures". United States. https://doi.org/10.1103/PhysRevB.92.020301. https://www.osti.gov/servlets/purl/1265604.
@article{osti_1265604,
title = {Intrinsic low thermal conductivity in weakly ionic rocksalt structures},
author = {Zhang, Yi and Dong, Jianjun and Kent, Paul R. C. and Yang, Jihui and Chen, Changfeng},
abstractNote = {A fundamental challenge in thermoelectric (TE) material research is meeting the simultaneous requirements of high carrier mobility and low thermal conductivity. Simple crystal structures are ideal for maintaining high carrier mobility, but they usually have high thermal conductivity. Here we show by first-principles lattice dynamics and Boltzmann transport calculations that weakly ionic rocksalt structures exhibit strong lattice anharmonicity and low acoustic-phonon group velocity, which combine to produce intrinsic low thermal conductivity. As a result, we unveil microscopic mechanisms that explain experimental observations and provide insights for TE material design and discovery.},
doi = {10.1103/PhysRevB.92.020301},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 2,
volume = 92,
place = {United States},
year = {Mon Jul 06 00:00:00 EDT 2015},
month = {Mon Jul 06 00:00:00 EDT 2015}
}
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