Lattice thermal transport in group II-alloyed PbTe
Abstract
Here, PbTe, one of the most promising thermoelectric materials, has recently demonstrated a thermoelectric figure of merit (ZT) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice thermal conductivity (κι), which was in turn attributed to nanoparticle precipitates. However, a fundamental understanding of various phonon scattering mechanisms within the bulk alloy is still lacking. In this work, we apply the newly-developed density-functional-theory-based compressive sensing lattice dynamics approach to model lattice heat transport in PbTe, MTe, and Pb0.94M0.06Te (M = Mg, Ca, Sr, and Ba) and compare our results with experimental measurements, with focus on the strain effect and mass disorder scattering. We find that (1) CaTe, SrTe, and BaTe in the rock-salt structure exhibit much higher kappa(l) than PbTe, while MgTe in the same structure shows anomalously low κι; (2) lattice heat transport of PbTe is extremely sensitive to static strain induced by alloying atoms in solid solution form; (3) mass disorder scattering plays a major role in reducing κι for Mg/Ca/Sr-alloyed PbTe through strongly suppressing the lifetimes of intermediate- and high-frequency phonons, while for Ba-alloyed PbTe, precipitated nanoparticles are also important.
- Authors:
-
[1]
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Northwestern Univ., Evanston, IL (United States)
- Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Midwest Integrated Center for Computational Materials (MICCoM); USDOE
- OSTI Identifier:
- 1461424
- Alternate Identifier(s):
- OSTI ID: 1435862
- Grant/Contract Number:
- AC02-06CH11357; 5J-30161-0010A; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 112; Journal Issue: 18; Journal ID: ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Xia, Yi, Hodges, James M., Kanatzidis, Mercouri G., and Chan, Maria K. Y. Lattice thermal transport in group II-alloyed PbTe. United States: N. p., 2018.
Web. doi:10.1063/1.5002587.
Xia, Yi, Hodges, James M., Kanatzidis, Mercouri G., & Chan, Maria K. Y. Lattice thermal transport in group II-alloyed PbTe. United States. https://doi.org/10.1063/1.5002587
Xia, Yi, Hodges, James M., Kanatzidis, Mercouri G., and Chan, Maria K. Y. Thu .
"Lattice thermal transport in group II-alloyed PbTe". United States. https://doi.org/10.1063/1.5002587. https://www.osti.gov/servlets/purl/1461424.
@article{osti_1461424,
title = {Lattice thermal transport in group II-alloyed PbTe},
author = {Xia, Yi and Hodges, James M. and Kanatzidis, Mercouri G. and Chan, Maria K. Y.},
abstractNote = {Here, PbTe, one of the most promising thermoelectric materials, has recently demonstrated a thermoelectric figure of merit (ZT) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice thermal conductivity (κι), which was in turn attributed to nanoparticle precipitates. However, a fundamental understanding of various phonon scattering mechanisms within the bulk alloy is still lacking. In this work, we apply the newly-developed density-functional-theory-based compressive sensing lattice dynamics approach to model lattice heat transport in PbTe, MTe, and Pb0.94M0.06Te (M = Mg, Ca, Sr, and Ba) and compare our results with experimental measurements, with focus on the strain effect and mass disorder scattering. We find that (1) CaTe, SrTe, and BaTe in the rock-salt structure exhibit much higher kappa(l) than PbTe, while MgTe in the same structure shows anomalously low κι; (2) lattice heat transport of PbTe is extremely sensitive to static strain induced by alloying atoms in solid solution form; (3) mass disorder scattering plays a major role in reducing κι for Mg/Ca/Sr-alloyed PbTe through strongly suppressing the lifetimes of intermediate- and high-frequency phonons, while for Ba-alloyed PbTe, precipitated nanoparticles are also important.},
doi = {10.1063/1.5002587},
journal = {Applied Physics Letters},
number = 18,
volume = 112,
place = {United States},
year = {Thu May 03 00:00:00 EDT 2018},
month = {Thu May 03 00:00:00 EDT 2018}
}
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