Microscopic mechanism of unusual lattice thermal transport in TlInTe2
Abstract
We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κl) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κl(PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κl(OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κl(PBTE) and κl(OD). With the combined inclusion of κl(PBTE), κl(OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T–1 decay of the measured κl.
- Publication Date:
- Research Org.:
- Northwestern Univ., Evanston, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1778890
- Grant/Contract Number:
- SC0014520; AC02-05CH11231; ACI-1548562
- Resource Type:
- Accepted Manuscript
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Applied physics; Atomistic models
Citation Formats
Pal, Koushik, Xia, Yi, and Wolverton, Chris. Microscopic mechanism of unusual lattice thermal transport in TlInTe2. United States: N. p., 2021.
Web. doi:10.1038/s41524-020-00474-5.
Pal, Koushik, Xia, Yi, & Wolverton, Chris. Microscopic mechanism of unusual lattice thermal transport in TlInTe2. United States. https://doi.org/10.1038/s41524-020-00474-5
Pal, Koushik, Xia, Yi, and Wolverton, Chris. Mon .
"Microscopic mechanism of unusual lattice thermal transport in TlInTe2". United States. https://doi.org/10.1038/s41524-020-00474-5. https://www.osti.gov/servlets/purl/1778890.
@article{osti_1778890,
title = {Microscopic mechanism of unusual lattice thermal transport in TlInTe2},
author = {Pal, Koushik and Xia, Yi and Wolverton, Chris},
abstractNote = {We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κl) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κl(PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κl(OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κl(PBTE) and κl(OD). With the combined inclusion of κl(PBTE), κl(OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T–1 decay of the measured κl.},
doi = {10.1038/s41524-020-00474-5},
journal = {npj Computational Materials},
number = 1,
volume = 7,
place = {United States},
year = {Mon Jan 04 00:00:00 EST 2021},
month = {Mon Jan 04 00:00:00 EST 2021}
}
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Works referenced in this record:
Anharmonicity and Ultra-Low Thermal Conductivity in Lead-Free Halide Double Perovskites
text, January 2019
- Klarbring, Johan; Hellman, Olle; Abrikosov, Igor A.
- arXiv
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
High-throughput electronic band structure calculations: challenges and tools
text, January 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- arXiv
Energy-Flux Operator for a Lattice
journal, October 1963
- Hardy, Robert J.
- Physical Review, Vol. 132, Issue 1
Powder diffraction study of TlGaTe2, TlInTe2 and TlInSe2
journal, April 1990
- Banys, J.; Wondre, F. R.; Guseinov, G.
- Materials Letters, Vol. 9, Issue 7-8
Self-Consistent Phonon Formulation of Anharmonic Lattice Dynamics
journal, January 1970
- Werthamer, N. R.
- Physical Review B, Vol. 1, Issue 2
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
text, January 2014
- Tadano, Terumasa; Gohda, Yoshihiro; Tsuneyuki, Shinji
- arXiv
Intrinsically Ultralow Thermal Conductivity in Ruddlesden–Popper 2D Perovskite Cs 2 PbI 2 Cl 2 : Localized Anharmonic Vibrations and Dynamic Octahedral Distortions
journal, August 2020
- Acharyya, Paribesh; Ghosh, Tanmoy; Pal, Koushik
- Journal of the American Chemical Society, Vol. 142, Issue 36
Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Tetrahedrites
journal, August 2020
- Xia, Yi; Ozoliņš, Vidvuds; Wolverton, Chris
- Physical Review Letters, Vol. 125, Issue 8
Ultralow thermal conductivity in all-inorganic halide perovskites
journal, July 2017
- Lee, Woochul; Li, Huashan; Wong, Andrew B.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 33
Routes for high-performance thermoelectric materials
journal, November 2018
- Zhou, Xiaoyuan; Yan, Yanci; Lu, Xu
- Materials Today, Vol. 21, Issue 9
Complex thermoelectric materials
journal, February 2008
- Snyder, G. Jeffrey; Toberer, Eric S.
- Nature Materials, Vol. 7, Issue 2, p. 105-114
Phase-Change Materials: Vibrational Softening upon Crystallization and Its Impact on Thermal Properties
journal, April 2011
- Matsunaga, Toshiyuki; Yamada, Noboru; Kojima, Rie
- Advanced Functional Materials, Vol. 21, Issue 12
Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium
journal, April 2011
- Errea, Ion; Rousseau, Bruno; Bergara, Aitor
- Physical Review Letters, Vol. 106, Issue 16
Ultrastructural Characterization of the Lower Motor System in a Mouse Model of Krabbe Disease
journal, December 2016
- Cappello, Valentina; Marchetti, Laura; Parlanti, Paola
- Scientific Reports, Vol. 6, Issue 1
Thermal barrier coatings technology: critical review, progress update, remaining challenges and prospects
journal, August 2013
- Darolia, R.
- International Materials Reviews, Vol. 58, Issue 6
Zener tunneling in the electrical transport of quasimetallic carbon nanotubes
journal, October 2012
- Kané, Gaston; Lazzeri, Michele; Mauri, Francesco
- Physical Review B, Vol. 86, Issue 15
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
journal, November 2019
- Zhou, Fei; Sadigh, Babak; Åberg, Daniel
- Physical Review B, Vol. 100, Issue 18
Compressive sensing lattice dynamics. I. General formalism
journal, November 2019
- Zhou, Fei; Nielson, Weston; Xia, Yi
- Physical Review B, Vol. 100, Issue 18
Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO$_{3}$ with first-principles anharmonic force constants
text, January 2015
- Tadano, Terumasa; Tsuneyuki, Shinji
- arXiv
Lower limit to the thermal conductivity of disordered crystals
journal, September 1992
- Cahill, David G.; Watson, S. K.; Pohl, R. O.
- Physical Review B, Vol. 46, Issue 10, p. 6131-6140
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
journal, March 2018
- Tadano, Terumasa; Tsuneyuki, Shinji
- Physical Review Letters, Vol. 120, Issue 10
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
journal, August 2019
- Isaeva, Leyla; Barbalinardo, Giuseppe; Donadio, Davide
- Nature Communications, Vol. 10, Issue 1
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline
journal, February 2020
- Xia, Yi; Pal, Koushik; He, Jiangang
- Physical Review Letters, Vol. 124, Issue 6
Ultralow Thermal Conductivity in Chain-like TlSe Due to Inherent Tl + Rattling
journal, December 2019
- Dutta, Moinak; Matteppanavar, Shidaling; Prasad, Matukumilli V. D.
- Journal of the American Chemical Society, Vol. 141, Issue 51
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe 2
journal, March 2017
- Jana, Manoj K.; Pal, Koushik; Warankar, Avinash
- Journal of the American Chemical Society, Vol. 139, Issue 12
All-Inorganic Halide Perovskites as Potential Thermoelectric Materials: Dynamic Cation off-Centering Induces Ultralow Thermal Conductivity
journal, April 2020
- Xie, Hongyao; Hao, Shiqiang; Bao, Jinke
- Journal of the American Chemical Society, Vol. 142, Issue 20
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014
- Zhou, Fei; Nielson, Weston; Xia, Yi
- Physical Review Letters, Vol. 113, Issue 18
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 15
First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors
journal, February 2012
- Zhang, Yongsheng; Skoug, Eric; Cain, Jeffrey
- Physical Review B, Vol. 85, Issue 5
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
Self-consistent phonon calculations of lattice dynamical properties in cubic with first-principles anharmonic force constants
journal, August 2015
- Tadano, Terumasa; Tsuneyuki, Shinji
- Physical Review B, Vol. 92, Issue 5
The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling
journal, February 2016
- Jana, Manoj K.; Pal, Koushik; Waghmare, Umesh V.
- Angewandte Chemie International Edition, Vol. 55, Issue 27
Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n‐Type BiTe
journal, February 2020
- Samanta, Manisha; Pal, Koushik; Waghmare, Umesh V.
- Angewandte Chemie, Vol. 132, Issue 12
Two-channel model for ultralow thermal conductivity of crystalline Tl 3 VSe 4
journal, June 2018
- Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C.
- Science, Vol. 360, Issue 6396
Anharmonic crystals
journal, January 1968
- Cowley, R. A.
- Reports on Progress in Physics, Vol. 31, Issue 1
Unified theory of thermal transport in crystals and glasses
journal, May 2019
- Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco
- Nature Physics, Vol. 15, Issue 8
ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014
- Li, Wu; Carrete, Jesús; A. Katcho, Nebil
- Computer Physics Communications, Vol. 185, Issue 6
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
journal, March 2015
- Tadano, Terumasa; Gohda, Yoshihiro; Tsuneyuki, Shinji
- Physical Review Letters, Vol. 114, Issue 9
An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure
journal, September 2018
- Peng, Wanyue; Petretto, Guido; Rignanese, Gian-Marco
- Joule, Vol. 2, Issue 9
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Anharmonicity and Ultralow Thermal Conductivity in Lead-Free Halide Double Perovskites
journal, July 2020
- Klarbring, Johan; Hellman, Olle; Abrikosov, Igor A.
- Physical Review Letters, Vol. 125, Issue 4
Diffusons, locons and propagons: Character of atomie yibrations in amorphous Si
journal, November 1999
- Allen, Philip B.; Feldman, Joseph L.; Fabian, Jaroslav
- Philosophical Magazine B, Vol. 79, Issue 11-12
Ultralow lattice thermal conductivity of the fully filled skutterudite due to the flat avoided-crossing filler modes
journal, April 2015
- Li, Wu; Mingo, Natalio
- Physical Review B, Vol. 91, Issue 14
Low Sound Velocity Contributing to the High Thermoelectric Performance of Ag 8 SnSe 6
journal, July 2016
- Li, Wen; Lin, Siqi; Ge, Binghui
- Advanced Science, Vol. 3, Issue 11
Nanoscale thermal transport. II. 2003–2012
journal, March 2014
- Cahill, David G.; Braun, Paul V.; Chen, Gang
- Applied Physics Reviews, Vol. 1, Issue 1
Thermal conductivity of disordered harmonic solids
journal, November 1993
- Allen, Philip B.; Feldman, Joseph L.
- Physical Review B, Vol. 48, Issue 17
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
journal, August 2018
- Xia, Yi
- Applied Physics Letters, Vol. 113, Issue 7
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008
- Bell, L. E.
- Science, Vol. 321, Issue 5895, p. 1457-1461
Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008
- Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B.
- Nature Materials, Vol. 7, Issue 10
Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy
journal, October 2014
- Qiu, Wujie; Xi, Lili; Wei, Ping
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 42
Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015
- Li, C. W.; Hong, J.; May, A. F.
- Nature Physics, Vol. 11, Issue 12
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
A New Material with a Composite Crystal Structure Causing Ultralow Thermal Conductivity and Outstanding Thermoelectric Properties: Tl 2 Ag 12 Te 7+δ
journal, June 2018
- Shi, Yixuan; Assoud, Abdeljalil; Ponou, Simeon
- Journal of the American Chemical Society, Vol. 140, Issue 27
The rise of self-consistent phonon theory
journal, November 1972
- Klein, M. L.; Horton, G. K.
- Journal of Low Temperature Physics, Vol. 9, Issue 3-4
Energy conversion approaches and materials for high-efficiency photovoltaics
journal, December 2016
- Green, Martin A.; Bremner, Stephen P.
- Nature Materials, Vol. 16, Issue 1
Promising Thermoelectric Bulk Materials with 2D Structures
journal, July 2017
- Zhou, Yiming; Zhao, Li-Dong
- Advanced Materials, Vol. 29, Issue 45
Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q 3 Family of Chalcogenides
journal, October 2019
- Pal, Koushik; Xia, Yi; He, Jiangang
- Chemistry of Materials, Vol. 31, Issue 21
Thermal Conductivity of Glasses: Theory and Application to Amorphous Si
journal, February 1989
- Allen, Philip B.; Feldman, Joseph L.
- Physical Review Letters, Vol. 62, Issue 6
Localization of Propagative Phonons in a Perfectly Crystalline Solid
journal, July 2014
- Pailhès, S.; Euchner, H.; Giordano, V. M.
- Physical Review Letters, Vol. 113, Issue 2
Systematic investigation of the thermoelectric properties of TlMTe[sub 2] (M=Ga, In, or Tl)
journal, January 2008
- Matsumoto, Hideaki; Kurosaki, Ken; Muta, Hiroaki
- Journal of Applied Physics, Vol. 104, Issue 7
Lattice thermal conductivity: Computations and theory of the high-temperature breakdown of the phonon-gas model
journal, December 2010
- Sun, Tao; Allen, Philip B.
- Physical Review B, Vol. 82, Issue 22
Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu 2 P 4
journal, October 2018
- Pal, Koushik; He, Jiangang; Wolverton, C.
- Chemistry of Materials, Vol. 30, Issue 21
Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon Dioxide
journal, October 2016
- Lv, Wei; Henry, Asegun
- Scientific Reports, Vol. 6, Issue 1