Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

Xia, Yi

doi:10.1063/1.5040887

Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

Journal Article · Mon Aug 13 00:00:00 EDT 2018 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5040887· OSTI ID:1472120

Xia, Yi ^[1]

Univ. of California, Los Angeles, CA (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Here, we perform a first-principles study of lattice thermal transport in PbTe by explicitly considering anharmonicity up to 4th order. To determine the temperature-dependent lattice constant of PbTe beyond quasiharmonic approximation, we introduce a simple yet effective scheme to account for anharmonic phonon renormalization at finite temperature. Moreover, we explicitly compute mode-resolved phonon lifetimes by including both three- and four-phonon scatterings. We find that (1) anharmonic phonon renormalization leads to strong vibrational frequency shifts which improve the agreement between simulated and experimental lattice constants; (2) these frequency shifts lead to a significant increase in lattice thermal conductivity (κ_l) because of reduced phonon scattering phase space; and (3) four-phonon scatterings are responsible for severe reduction in κ_l on top of three-phonon scatterings, making κ_l consistent with experiments. Our results suggest that the predicted κ_l and its temperature dependence without considering thermal expansion, anharmonic phonon renormalization and four-phonon scatterings could accidentally agree with experiments due to error cancellation. Our study not only deepens the understanding of lattice thermal transport in PbTe but also exemplifies a widely applicable approach to investigate lattice dynamics and thermal transport properties from first-principles calculations including high-order anharmonicity.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: Midwest Integrated Center for Computational Materials (MICCoM); USDOE; USDOE Office of Science; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1472120

Alternate ID(s):: OSTI ID: 1464318

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 7 Vol. 113; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (48)

Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS Kastbjerg, Sofie; Bindzus, Niels; Søndergaard, Martin Advanced Functional Materials, Vol. 23, Issue 44 https://doi.org/10.1002/adfm.201300722	journal	June 2013
High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites Lu, Xu; Morelli, Donald T.; Xia, Yi Advanced Energy Materials, Vol. 3, Issue 3, p. 342-348 https://doi.org/10.1002/aenm.201200650	journal	October 2012
High Lattice Thermal Conductivity Solids Morelli, Donald T.; Slack, Glen A.; Shindé, Subhash L. High Thermal Conductivity Materials, p. 37-68 https://doi.org/10.1007/0-387-25100-6_2	book	January 2006
Thermophysical properties of polycrystalline PbS, PbSe, and PbTe in the temperature range 300?700 K El-Sharkawy, A. A.; Abou El-Azm, A. M.; Kenawy, M. I. International Journal of Thermophysics, Vol. 4, Issue 3 https://doi.org/10.1007/BF00502357	journal	September 1983
An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physica B: Condensed Matter, Vol. 212, Issue 2 https://doi.org/10.1016/0921-4526(95)00016-3	journal	July 1995
The self-consistent ab initio lattice dynamical method Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Computational Materials Science, Vol. 44, Issue 3 https://doi.org/10.1016/j.commatsci.2008.06.016	journal	January 2009
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
High Performance Na-doped PbTe–PbS Thermoelectric Materials: Electronic Density of States Modification and Shape-Controlled Nanostructures Girard, Steven N.; He, Jiaqing; Zhou, Xiaoyuan Journal of the American Chemical Society, Vol. 133, Issue 41 https://doi.org/10.1021/ja206380h	journal	October 2011
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng Nature, Vol. 508, Issue 7496, p. 373-377 https://doi.org/10.1038/nature13184	journal	April 2014
Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe–SrTe Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12167	journal	July 2016
Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance Zhao, L. D.; Wu, H. J.; Hao, S. Q. Energy & Environmental Science, Vol. 6, Issue 11 https://doi.org/10.1039/c3ee42187b	journal	January 2013
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
Lattice thermal transport in group II-alloyed PbTe Xia, Yi; Hodges, James M.; Kanatzidis, Mercouri G. Applied Physics Letters, Vol. 112, Issue 18 https://doi.org/10.1063/1.5002587	journal	April 2018
Beyond the isotropic-model approximation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physical Review B, Vol. 53, Issue 14 https://doi.org/10.1103/PhysRevB.53.9064	journal	April 1996
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Microscopic mechanism of low thermal conductivity in lead telluride Shiga, Takuma; Shiomi, Junichiro; Ma, Jie Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155203	journal	April 2012
Phonon conduction in PbSe, PbTe, and PbTe 1 − x Se x from first-principles calculations Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.184303	journal	May 2012
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, I. A. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104111	journal	March 2013
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides Errea, Ion; Calandra, Matteo; Mauri, Francesco Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.064302	journal	February 2014
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan M.; Parker, Stephen C.; Togo, Atsushi Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205203	journal	May 2014
Thermal conductivity in PbTe from first principles Romero, A. H.; Gross, E. K. U.; Verstraete, M. J. Physical Review B, Vol. 91, Issue 21 https://doi.org/10.1103/PhysRevB.91.214310	journal	June 2015
Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO 3 with first-principles anharmonic force constants Tadano, Terumasa; Tsuneyuki, Shinji Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054301	journal	August 2015
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids Feng, Tianli; Ruan, Xiulin Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045202	journal	January 2016
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF 3 van Roekeghem, Ambroise; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevB.94.020303	journal	July 2016
Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids Feng, Tianli; Lindsay, Lucas; Ruan, Xiulin Physical Review B, Vol. 96, Issue 16 https://doi.org/10.1103/PhysRevB.96.161201	journal	October 2017
Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles Ribeiro, Guilherme A. S.; Paulatto, Lorenzo; Bianco, Raffaello Physical Review B, Vol. 97, Issue 1 https://doi.org/10.1103/PhysRevB.97.014306	journal	January 2018
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Intrinsically Minimal Thermal Conductivity in Cubic I−V−VI2 Semiconductors Morelli, D. T.; Jovovic, V.; Heremans, J. P. Physical Review Letters, Vol. 101, Issue 3, Article No. 035901 https://doi.org/10.1103/PhysRevLett.101.035901	journal	July 2008
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics Li, C. W.; Hellman, O.; Ma, J. Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.175501	journal	April 2014
First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe Chen, Yue; Ai, Xinyuan; Marianetti, C. A. Physical Review Letters, Vol. 113, Issue 10 https://doi.org/10.1103/PhysRevLett.113.105501	journal	September 2014
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.046602	journal	July 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States Heremans, J. P.; Jovovic, V.; Toberer, E. S. Science, Vol. 321, Issue 5888, p. 554-557 https://doi.org/10.1126/science.1159725	journal	July 2008
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Bozin, E. S.; Malliakas, C. D.; Souvatzis, P. Science, Vol. 330, Issue 6011 https://doi.org/10.1126/science.1192759	journal	December 2010
Influence of structural defects on the thermal conductivity of polycrystalline and single-crystal PbTe Bagieva, G. Z.; Murtuzov, G. M.; Abdinova, G. D. Inorganic Materials, Vol. 48, Issue 8 https://doi.org/10.1134/S0020168512070023	journal	July 2012
Submillimeter spectroscopy of TO-phonon mode softening in PbTe Burkhard, H.; Bauer, G.; Lopez-Otero, A. Journal of the Optical Society of America, Vol. 67, Issue 7 https://doi.org/10.1364/JOSA.67.000943	journal	January 1977
Microscopic mechanism of low thermal conductivity in lead-telluride Shiga, Takuma; Shiomi, Junichiro; Ma, Jie arXiv https://doi.org/10.48550/arxiv.1204.0592	text	January 2012
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, Igor A. arXiv https://doi.org/10.48550/arxiv.1303.1145	text	January 2013
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides Errea, Ion; Calandra, Matteo; Mauri, Francesco arXiv https://doi.org/10.48550/arxiv.1311.3083	text	January 2013
A first-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe Chen, Yue; Ai, Xinyuan; Marianetti, C. A. arXiv https://doi.org/10.48550/arxiv.1312.6109	text	January 2013
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan Michael; Parker, Stephen C.; Togo, Atsushi arXiv https://doi.org/10.48550/arxiv.1405.6290	text	January 2014
Lattice thermal transport in group II-alloyed PbTe Xia, Yi; Hodges, James M.; Kanatzidis, Mercouri G. arXiv https://doi.org/10.48550/arxiv.1712.01926	text	January 2017
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi American Physical Society https://doi.org/10.5451/unibas-ep53943	text	January 2016
Origin of anomalous anharmonic lattice dynamics of lead telluride Shiga, Takuma; Murakami, Takuru; Hori, Takuma Applied Physics Express, Vol. 7, Issue 4 https://doi.org/10.7567/APEX.7.041801	journal	March 2014

Cited By (13)

Thermal Conductivity of HfTe ₅ : A Critical Revisit Feng, Tianli; Wu, Xuewang; Yang, Xiaolong Advanced Functional Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adfm.201907286	journal	November 2019
First-principles Modeling of Thermal Transport in Materials: Achievements, Opportunities, and Challenges Ma, Tengfei; Chakraborty, Pranay; Guo, Xixi International Journal of Thermophysics, Vol. 41, Issue 1 https://doi.org/10.1007/s10765-019-2583-4	journal	December 2019
Promoted high temperature carrier mobility and thermoelectric performance of InTe enabled by altering scattering mechanism Zhu, Huaxing; Zhang, Bin; Wang, Guiwen Journal of Materials Chemistry A, Vol. 7, Issue 19 https://doi.org/10.1039/c9ta00475k	journal	January 2019
Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles Feng, Tianli; Yang, Xiaolong; Ruan, Xiulin Journal of Applied Physics, Vol. 124, Issue 14 https://doi.org/10.1063/1.5048799	journal	October 2018
Anharmonic stabilization and lattice heat transport in rocksalt β -GeTe Xia, Yi; Chan, Maria K. Y. Applied Physics Letters, Vol. 113, Issue 19 https://doi.org/10.1063/1.5048814	journal	November 2018
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation McGaughey, Alan J. H.; Jain, Ankit; Kim, Hyun-Young Journal of Applied Physics, Vol. 125, Issue 1 https://doi.org/10.1063/1.5064602	journal	January 2019
Perspective on ab initio phonon thermal transport Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea Journal of Applied Physics, Vol. 126, Issue 5 https://doi.org/10.1063/1.5108651	journal	August 2019
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184308	journal	November 2019
Stronger role of four-phonon scattering than three-phonon scattering in thermal conductivity of III-V semiconductors at room temperature Yang, Xiaolong; Feng, Tianli; Li, Ju Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/physrevb.100.245203	journal	December 2019
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4 Xia, Yi; Pal, Koushik; He, Jiangang Physical Review Letters, Vol. 124, Issue 6 https://doi.org/10.1103/physrevlett.124.065901	journal	February 2020
Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches Puligheddu, Marcello; Xia, Yi; Chan, Maria Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.085401	journal	August 2019
Promising thermoelectric materials of Cu 3 VX 4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels Liu, Xiao-Peng; Feng, Zhen-Zhen; Guo, Shu-Ping International Journal of Modern Physics C, Vol. 30, Issue 08 https://doi.org/10.1142/s0129183119500451	journal	August 2019
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1805.08904	text	January 2018

Similar Records

Microscopic mechanism of unusual lattice thermal transport in TlInTe₂

Journal Article · Sun Jan 03 19:00:00 EST 2021 · npj Computational Materials · OSTI ID:1778890

Anharmonic stabilization and lattice heat transport in rocksalt β-GeTe

Journal Article · Sun Nov 04 19:00:00 EST 2018 · Applied Physics Letters · OSTI ID:1491401

Related Subjects

36 MATERIALS SCIENCE

Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

Citation Formats

References (48)

Cited By (13)

Similar Records

Related Subjects