Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects
Abstract
In the work reported herein, we discover anomalously low lattice thermal conductivity (<0.25 W/mK at 300 °C) in the Hg-containing quaternary diamond-like semiconductors within the Cu2IIBIVTe4 (IIB: Zn, Cd, Hg) (IV: Si, Ge, Sn) set of compositions. Using high-temperature X-ray diffraction, resonant ultrasound spectroscopy, and transport properties, we uncover the critical role of the antisite defects HgCu and CuHg on phonon transport within the Hg-containing systems. Despite the differences in chemistry between Hg and Cu, the high concentration of these antisite defects emerges from the energetic proximity of the kesterite and stannite cation motifs. Our phonon calculations reveal that heavier group IIB elements not only introduce low-lying optical modes, but the subsequent antisite defects also possess unusually strong point defect phonon scattering power. The scattering strength stems from the fundamentally different vibrational modes supported by the constituent elements (e.g., Hg and Cu). Despite the significant impact on the thermal properties, antisite defects do not negatively impact the mobility (>50 cm2/(Vs) at 300 °C) in Hg-containing systems, leading to predicted zT > 1.5 in Cu2HgGeTe4 and Cu2HgSnTe4 under optimized doping. In addition to introducing a potentially new p-type thermoelectric material, this work provides (1) a strategy to use the proximity ofmore »
- Authors:
-
[1];
[5];
[5];
[2];
- Colorado School of Mines, Golden, CO (United States)
- Michigan State Univ., East Lansing, MI (United States)
- Univ. of Illinois at Urbana-Champaign, IL (United States); National Center for Supercomputing Applications, Urbana, IL (United States)
- Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Univ. of Illinois at Urbana-Champaign, IL (United States)
- Northwestern Univ., Evanston, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Org.:
- National Science Foundation (NSF); Research Corporation for Scientific Advancement; National Center for Supercomputing Applications; USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1439626
- Grant/Contract Number:
- 1334713; 1729594; 1729487; 1729149; 1709158; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 30; Journal Issue: 10; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Thermal conductivity; Phonons; Dynamic light scattering; Lattices; Scattering
Citation Formats
Ortiz, Brenden R., Peng, Wanyue, Gomes, Lídia C., Gorai, Prashun, Zhu, Taishan, Smiadak, David M., Snyder, G. Jeffrey, Stevanović, Vladan, Ertekin, Elif, Zevalkink, Alexandra, and Toberer, Eric S. Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects. United States: N. p., 2018.
Web. doi:10.1021/acs.chemmater.8b00890.
Ortiz, Brenden R., Peng, Wanyue, Gomes, Lídia C., Gorai, Prashun, Zhu, Taishan, Smiadak, David M., Snyder, G. Jeffrey, Stevanović, Vladan, Ertekin, Elif, Zevalkink, Alexandra, & Toberer, Eric S. Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects. United States. https://doi.org/10.1021/acs.chemmater.8b00890
Ortiz, Brenden R., Peng, Wanyue, Gomes, Lídia C., Gorai, Prashun, Zhu, Taishan, Smiadak, David M., Snyder, G. Jeffrey, Stevanović, Vladan, Ertekin, Elif, Zevalkink, Alexandra, and Toberer, Eric S. Wed .
"Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects". United States. https://doi.org/10.1021/acs.chemmater.8b00890. https://www.osti.gov/servlets/purl/1439626.
@article{osti_1439626,
title = {Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects},
author = {Ortiz, Brenden R. and Peng, Wanyue and Gomes, Lídia C. and Gorai, Prashun and Zhu, Taishan and Smiadak, David M. and Snyder, G. Jeffrey and Stevanović, Vladan and Ertekin, Elif and Zevalkink, Alexandra and Toberer, Eric S.},
abstractNote = {In the work reported herein, we discover anomalously low lattice thermal conductivity (<0.25 W/mK at 300 °C) in the Hg-containing quaternary diamond-like semiconductors within the Cu2IIBIVTe4 (IIB: Zn, Cd, Hg) (IV: Si, Ge, Sn) set of compositions. Using high-temperature X-ray diffraction, resonant ultrasound spectroscopy, and transport properties, we uncover the critical role of the antisite defects HgCu and CuHg on phonon transport within the Hg-containing systems. Despite the differences in chemistry between Hg and Cu, the high concentration of these antisite defects emerges from the energetic proximity of the kesterite and stannite cation motifs. Our phonon calculations reveal that heavier group IIB elements not only introduce low-lying optical modes, but the subsequent antisite defects also possess unusually strong point defect phonon scattering power. The scattering strength stems from the fundamentally different vibrational modes supported by the constituent elements (e.g., Hg and Cu). Despite the significant impact on the thermal properties, antisite defects do not negatively impact the mobility (>50 cm2/(Vs) at 300 °C) in Hg-containing systems, leading to predicted zT > 1.5 in Cu2HgGeTe4 and Cu2HgSnTe4 under optimized doping. In addition to introducing a potentially new p-type thermoelectric material, this work provides (1) a strategy to use the proximity of phase transitions to increase point defect phonon scattering, and (2) a means to quantify the power of a given point defect through inexpensive phonon calculations.},
doi = {10.1021/acs.chemmater.8b00890},
journal = {Chemistry of Materials},
number = 10,
volume = 30,
place = {United States},
year = {Wed May 02 00:00:00 EDT 2018},
month = {Wed May 02 00:00:00 EDT 2018}
}
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Works referencing / citing this record:
Empirical modeling of dopability in diamond-like semiconductors
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