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Title: Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions

Abstract

Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Grüneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5–4 W/m K at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. Finally, this, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of South Florida, Tampa, FL (United States)
  2. Univ. of Antwerp (Belgium)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
OSTI Identifier:
1777733
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; DMR-1748188
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 5; Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; thermal conductivity; thermoelectric effects; transport phenomena

Citation Formats

Shi, Wencong, Pandey, Tribhuwan, Lindsay, Lucas, and Woods, Lilia M. Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions. United States: N. p., 2021. Web. doi:10.1103/physrevmaterials.5.045401.
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Shi, Wencong, Pandey, Tribhuwan, Lindsay, Lucas, & Woods, Lilia M. Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions. United States. https://doi.org/10.1103/physrevmaterials.5.045401
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Shi, Wencong, Pandey, Tribhuwan, Lindsay, Lucas, and Woods, Lilia M. Thu . "Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions". United States. https://doi.org/10.1103/physrevmaterials.5.045401. https://www.osti.gov/servlets/purl/1777733.
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@article{osti_1777733,
title = {Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions},
author = {Shi, Wencong and Pandey, Tribhuwan and Lindsay, Lucas and Woods, Lilia M.},
abstractNote = {Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Grüneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5–4 W/m K at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. Finally, this, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.},
doi = {10.1103/physrevmaterials.5.045401},
journal = {Physical Review Materials},
number = 4,
volume = 5,
place = {United States},
year = {Thu Apr 01 00:00:00 EDT 2021},
month = {Thu Apr 01 00:00:00 EDT 2021}
}
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https://doi.org/10.1103/physrevmaterials.5.045401
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