Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex

Bansal, Dipanshu; Li, Chen W.; Said, Ayman H.; Abernathy, Douglas L.; Yan, Jiaqiang; Delaire, Olivier A.

doi:10.1103/PhysRevB.92.214301

Title: Electron-phonon coupling and thermal transport in the thermoelectric compound Mo₃Sb_7–xTe_x

Journal Article · Mon Dec 07 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.214301· OSTI ID:1238024

Bansal, Dipanshu ^[1]; Li, Chen W. ^[1]; Said, Ayman H. ^[2]; Abernathy, Douglas L. ^[1]; Yan, Jiaqiang ^[3]; Delaire, Olivier A. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Phonon properties of Mo₃Sb_7–xTe_x (x = 0, 1.5, 1.7), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution of Te for Sb leads to pronounced changes in the electronic struc- ture, local bonding, phonon density of states (DOS), dispersions, and phonon lifetimes. Alloying with tellurium shifts the Fermi level upward, near the top of the valence band, resulting in a strong suppression of electron-phonon screening, and a large overall stiffening of interatomic force- constants. The suppression in electron-phonon coupling concomitantly increases group velocities and suppresses phonon scattering rates, surpassing the effects of alloy-disorder scattering, and re- sulting in a surprising increased lattice thermal conductivity in the alloy. We also identify that the local bonding environment changes non-uniformly around different atoms, leading to variable perturbation strengths for different optical phonon branches. The respective roles of changes in phonon group velocities and phonon lifetimes on the lattice thermal conductivity are quantified. Lastly, our results highlight the importance of the electron-phonon coupling on phonon mean-free-paths in this compound, and also estimates the contributions from boundary scattering, umklapp scattering, and point-defect scattering.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1238024

Alternate ID(s):: OSTI ID: 1228414; OSTI ID: 1245023

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 21; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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References (52)

Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder Delaire, O.; Marty, K.; Stone, M. B. Proceedings of the National Academy of Sciences, Vol. 108, Issue 12 https://doi.org/10.1073/pnas.1014869108	journal	March 2011
Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments Arnold, O.; Bilheux, J. C.; Borreguero, J. M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764 https://doi.org/10.1016/j.nima.2014.07.029	journal	November 2014
Localized vibrational modes in metallic solids Keppens, V.; Mandrus, D.; Sales, B. C. Nature, Vol. 395, Issue 6705 https://doi.org/10.1038/27625	journal	October 1998
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Voneshen, D. J.; Refson, K.; Borissenko, E. Nature Materials, Vol. 12, Issue 11 https://doi.org/10.1038/nmat3739	journal	August 2013
Magnetic and structural phase transitions in Mo ₃ Sb ₇ Okabe, H.; Yano, S.; Muranaka, T. Journal of Physics: Conference Series, Vol. 150, Issue 5 https://doi.org/10.1088/1742-6596/150/5/052196	journal	March 2009
Mo3Sb7 as a very fast anode material for lithium-ion and sodium-ion batteries Baggetto, Loïc; Allcorn, Eric; Unocic, Raymond R. Journal of Materials Chemistry A, Vol. 1, Issue 37 https://doi.org/10.1039/c3ta12040f	journal	January 2013
Thermal Conductivity Tritt, Terry M. https://doi.org/10.1007/b136496	book	January 2004
Beneficial influence of Ru on the thermoelectric properties of Mo3Sb7 Candolfi, Christophe; Lenoir, Bertrand; Leszczynski, Juliusz Journal of Applied Physics, Vol. 105, Issue 8 https://doi.org/10.1063/1.3097384	journal	April 2009
High-performance bulk thermoelectrics with all-scale hierarchical architectures Biswas, Kanishka; He, Jiaqing; Blum, Ivan D. Nature, Vol. 489, Issue 7416, p. 414-418 https://doi.org/10.1038/nature11439	journal	September 2012
High temperature thermoelectric properties of Mo ₃ Sb _{7− x} Te _x (0.0 ≤ x ≤ 1.8) Candolfi, C.; Lenoir, B.; Chubilleau, C. Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/025801	journal	December 2009
Optimized thermoelectric properties of Mo3Sb7−xTex with significant phonon scattering by electrons Shi, Xiaoya; Pei, Yanzhong; Snyder, G. Jeffrey Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee01406d	journal	January 2011
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
Doping dependence of thermoelectric performance in Mo $_{3}$ Sb $_{7}$ : First-principles calculations Parker, David; Du, Mao-Hua; Singh, David J. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/physrevb.83.245111	journal	June 2011
Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor Wiendlocha, Bartlomiej; Sternik, Malgorzata Intermetallics, Vol. 53 https://doi.org/10.1016/j.intermet.2014.05.002	journal	October 2014
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Transport properties of the ${Mo}_{3} {Sb}_{7}$ compound Candolfi, C.; Lenoir, B.; Dauscher, A. Physical Review B, Vol. 79, Issue 3 https://doi.org/10.1103/physrevb.79.035114	journal	January 2009
A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source Stone, M. B.; Niedziela, J. L.; Abernathy, D. L. Review of Scientific Instruments, Vol. 85, Issue 4 https://doi.org/10.1063/1.4870050	journal	April 2014
Avoided crossing of rattler modes in thermoelectric materials Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B. Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2273	journal	August 2008
Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals Rhyee, Jong-Soo; Lee, Kyu Hyoung; Lee, Sang Mock Nature, Vol. 459, Issue 7249 https://doi.org/10.1038/nature08088	journal	June 2009
Structural transition in the normal state of the superconductor Mo3Sb7 Koyama, T.; Yamashita, H.; Kohara, T. Materials Research Bulletin, Vol. 44, Issue 5 https://doi.org/10.1016/j.materresbull.2008.10.009	journal	May 2009
Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 Ma, J.; Delaire, O.; May, A. F. Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.95	journal	June 2013
Lone pair electrons minimize lattice thermal conductivity Nielsen, Michele D.; Ozolins, Vidvuds; Heremans, Joseph P. Energy Environ. Sci., Vol. 6, Issue 2 https://doi.org/10.1039/c2ee23391f	journal	January 2013
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
Bulk nanostructured thermoelectric materials: current research and future prospects Minnich, A. J.; Dresselhaus, M. S.; Ren, Z. F. Energy & Environmental Science, Vol. 2, Issue 5 https://doi.org/10.1039/b822664b	journal	January 2009
Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo ₃ Sb _{7− x} Te _x Candolfi, Christophe; Lenoir, Bertrand; Dauscher, Anne Chemistry of Materials, Vol. 20, Issue 20 https://doi.org/10.1021/cm801560n	journal	October 2008
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites Koza, Michael Marek; Johnson, Mark Robert; Viennois, Romain Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2260	journal	August 2008
Thermoelectric performance of NiyMo3Sb7−xTex (y≤0.1, 1.5≤x≤1.7) Xu, H.; Kleinke, K. M.; Holgate, T. Journal of Applied Physics, Vol. 105, Issue 5 https://doi.org/10.1063/1.3086641	journal	March 2009
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Low-temperature galvanomagnetic, magnetic, and thermoelectric properties of ${Mo}_{3} {Sb}_{7 - x} {Te}_{x}$ ( $x = 0.0$ , 0.3, 1.0, 1.6, and 1.8) Candolfi, C.; Lenoir, B.; Dauscher, A. Physical Review B, Vol. 79, Issue 23 https://doi.org/10.1103/PhysRevB.79.235108	journal	June 2009
Generalized phonon density of states of Mo $_{3}$ Sb $_{7}$ and Mo $_{3}$ Sb $_{5.4}$ Te $_{1.6}$ from inelastic neutron scattering and lattice dynamical calculations Candolfi, C.; Lenoir, B.; Dauscher, A. Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.224306	journal	December 2011
Single crystal growth and superconductivity of Mo3Sb7 Bukowski, Z.; Badurski, D.; Stępień-Damm, J. Solid State Communications, Vol. 123, Issue 6-7 https://doi.org/10.1016/S0038-1098(02)00301-0	journal	August 2002
Frustration-Induced Valence Bond Crystal and Its Melting in ${Mo}_{3} {Sb}_{7}$ Koyama, T.; Yamashita, H.; Takahashi, Y. Physical Review Letters, Vol. 101, Issue 12 https://doi.org/10.1103/PhysRevLett.101.126404	journal	September 2008
Observation of a Spin Gap in the Normal State of Superconducting ${Mo}_{3} {Sb}_{7}$ Tran, Vinh Hung; Miiller, Wojciech; Bukowski, Zbigniew Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.137004	journal	April 2008
Flux growth and physical properties of Mo $_{3}$ Sb $_{7}$ single crystals Yan, J. -Q.; McGuire, M. A.; May, A. F. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104515	journal	March 2013
Spin Fluctuations and Superconductivity in ${Mo}_{3} {Sb}_{7}$ Candolfi, C.; Lenoir, B.; Dauscher, A. Physical Review Letters, Vol. 99, Issue 3 https://doi.org/10.1103/PhysRevLett.99.037006	journal	July 2007
Superconductivity of ${Mo}_{3} {Sb}_{7}$ from first principles Wiendlocha, B.; Tobola, J.; Sternik, M. Physical Review B, Vol. 78, Issue 6 https://doi.org/10.1103/PhysRevB.78.060507	journal	August 2008
Fragile structural transition in ${Mo}_{3} {Sb}_{7}$ Yan, J. -Q.; McGuire, M. A.; May, A. F. Physical Review B, Vol. 92, Issue 6 https://doi.org/10.1103/PhysRevB.92.064507	journal	August 2015
Six-reflection meV-monochromator for synchrotron radiation Toellner, T. S.; Alatas, A.; Said, A. H. Journal of Synchrotron Radiation, Vol. 18, Issue 4 https://doi.org/10.1107/S0909049511017535	journal	May 2011
New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy Said, Ayman H.; Sinn, Harald; Divan, Ralu Journal of Synchrotron Radiation, Vol. 18, Issue 3 https://doi.org/10.1107/S0909049511001828	journal	March 2011
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of $A 15$ Compounds Delaire, O.; Lucas, M. S.; Muñoz, J. A. Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.105504	journal	September 2008
Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys Delaire, O.; Kresch, M.; Muñoz, J. A. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevB.77.214112	journal	June 2008
Phonon density of states and heat capacity of ${La}_{3 - x} {Te}_{4}$ Delaire, O.; May, A. F.; McGuire, M. A. Physical Review B, Vol. 80, Issue 18 https://doi.org/10.1103/PhysRevB.80.184302	journal	November 2009
Thermal Conductivity and Phonon Resonance Scattering Pohl, R. O. Physical Review Letters, Vol. 8, Issue 12 https://doi.org/10.1103/PhysRevLett.8.481	journal	June 1962
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 Ma, J.; Delaire, O.; May, A. F. arXiv https://doi.org/10.48550/arxiv.1401.2595	text	January 2014
Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor Wiendlocha, Bartlomiej; Sternik, Malgorzata arXiv https://doi.org/10.48550/arxiv.1405.0334	text	January 2014
Fragile structural transition in Mo3Sb7 Yan, J. -Q.; McGuire, M. A.; May, A. F. arXiv https://doi.org/10.48550/arxiv.1507.06192	text	January 2015

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Title: Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex

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Title: Electron-phonon coupling and thermal transport in the thermoelectric compound Mo₃Sb_7–xTe_x