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

Abstract

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.

Authors:

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)

Publication Date:: Mon Dec 07 00:00:00 EST 2015

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

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

OSTI Identifier:: 1238024

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

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 92; Journal Issue: 21; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Bansal, Dipanshu, Li, Chen W., Said, Ayman H., Abernathy, Douglas L., Yan, Jiaqiang, and Delaire, Olivier A. Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.214301.

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                    Bansal, Dipanshu, Li, Chen W., Said, Ayman H., Abernathy, Douglas L., Yan, Jiaqiang, & Delaire, Olivier A. Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex.  United States.  https://doi.org/10.1103/PhysRevB.92.214301

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                    Bansal, Dipanshu, Li, Chen W., Said, Ayman H., Abernathy, Douglas L., Yan, Jiaqiang, and Delaire, Olivier A. Mon .  
"Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex".  United States.  https://doi.org/10.1103/PhysRevB.92.214301.  https://www.osti.gov/servlets/purl/1238024.

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@article{osti_1238024,

  title        = {Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex},

  author       = {Bansal, Dipanshu and Li, Chen W. and Said, Ayman H. and Abernathy, Douglas L. and Yan, Jiaqiang and Delaire, Olivier A.},

  abstractNote = {Phonon properties of Mo3Sb7–xTex (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.},

  doi          = {10.1103/PhysRevB.92.214301},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 21,

  volume       = 92,

  place        = {United States},

  year         = {Mon Dec 07 00:00:00 EST 2015},

  month        = {Mon Dec 07 00:00:00 EST 2015}

}

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

Abstract

Citation Formats

Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder journal, March 2011

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Localized vibrational modes in metallic solids journal, October 1998

Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate journal, August 2013

Magnetic and structural phase transitions in Mo 3 Sb 7 journal, March 2009

Mo3Sb7 as a very fast anode material for lithium-ion and sodium-ion batteries journal, January 2013

Thermal Conductivity book, January 2004

Beneficial influence of Ru on the thermoelectric properties of Mo3Sb7 journal, April 2009

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High temperature thermoelectric properties of Mo 3 Sb 7− x Te x (0.0 ≤ x ≤ 1.8) journal, December 2009

Optimized thermoelectric properties of Mo3Sb7−xTex with significant phonon scattering by electrons journal, January 2011

Giant anharmonic phonon scattering in PbTe journal, June 2011

Doping dependence of thermoelectric performance in Mo 3 Sb 7 : First-principles calculations journal, June 2011

Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor journal, October 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Transport properties of the Mo 3 Sb 7 compound journal, January 2009

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source journal, April 2014

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Lone pair electrons minimize lattice thermal conductivity journal, January 2013

Complex thermoelectric materials book, October 2010

Bulk nanostructured thermoelectric materials: current research and future prospects journal, January 2009

Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo 3 Sb 7− x Te x journal, October 2008

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys journal, May 2008

Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites journal, August 2008

Thermoelectric performance of NiyMo3Sb7−xTex (y≤0.1, 1.5≤x≤1.7) journal, March 2009

Complex thermoelectric materials 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) 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 journal, December 2011

Single crystal growth and superconductivity of Mo3Sb7 journal, August 2002

Frustration-Induced Valence Bond Crystal and Its Melting in Mo 3 Sb 7 journal, September 2008

Observation of a Spin Gap in the Normal State of Superconducting Mo 3 Sb 7 journal, April 2008

Flux growth and physical properties of Mo 3 Sb 7 single crystals journal, March 2013

Spin Fluctuations and Superconductivity in Mo 3 Sb 7 journal, July 2007

Superconductivity of Mo 3 Sb 7 from first principles journal, August 2008

Fragile structural transition in Mo 3 Sb 7 journal, August 2015

Six-reflection meV-monochromator for synchrotron radiation journal, May 2011

New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy journal, March 2011

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Generalized Gradient Approximation Made Simple journal, October 1996

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of A 15 Compounds journal, September 2008

Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys journal, June 2008

Phonon density of states and heat capacity of La 3 − x Te 4 journal, November 2009

Thermal Conductivity and Phonon Resonance Scattering journal, June 1962

High-resolution X-ray luminescence extension imaging journal, February 2021

Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 text, January 2014

Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor text, January 2014

Fragile structural transition in Mo3Sb7 text, January 2015

Lattice dynamics of the hybrid improper ferroelectrics ( Ca , Sr ) 3 Ti 2 O 7 journal, December 2019

Photo-excited charge carriers suppress sub-terahertz phonon mode in silicon at room temperature journal, October 2016

A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization journal, June 2018

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

Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder
journal, March 2011

Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments
journal, November 2014

Localized vibrational modes in metallic solids
journal, October 1998

Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate
journal, August 2013

Magnetic and structural phase transitions in Mo ₃ Sb ₇
journal, March 2009

Mo3Sb7 as a very fast anode material for lithium-ion and sodium-ion batteries
journal, January 2013

Thermal Conductivity
book, January 2004

Beneficial influence of Ru on the thermoelectric properties of Mo3Sb7
journal, April 2009

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

High temperature thermoelectric properties of Mo ₃ Sb _{7− x} Te _x (0.0 ≤ x ≤ 1.8)
journal, December 2009

Optimized thermoelectric properties of Mo3Sb7−xTex with significant phonon scattering by electrons
journal, January 2011

Giant anharmonic phonon scattering in PbTe
journal, June 2011

Doping dependence of thermoelectric performance in Mo $_{3}$ Sb $_{7}$ : First-principles calculations
journal, June 2011

Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor
journal, October 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Transport properties of the ${Mo}_{3} {Sb}_{7}$ compound
journal, January 2009

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
journal, April 2014

Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008

Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals
journal, June 2009

Structural transition in the normal state of the superconductor Mo3Sb7
journal, May 2009

Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2
journal, June 2013

Lone pair electrons minimize lattice thermal conductivity
journal, January 2013

Complex thermoelectric materials
book, October 2010

Bulk nanostructured thermoelectric materials: current research and future prospects
journal, January 2009

Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo ₃ Sb _{7− x} Te _x
journal, October 2008

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008

Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites
journal, August 2008

Thermoelectric performance of NiyMo3Sb7−xTex (y≤0.1, 1.5≤x≤1.7)
journal, March 2009

Complex thermoelectric materials
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)
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
journal, December 2011

Single crystal growth and superconductivity of Mo3Sb7
journal, August 2002

Frustration-Induced Valence Bond Crystal and Its Melting in ${Mo}_{3} {Sb}_{7}$
journal, September 2008

Observation of a Spin Gap in the Normal State of Superconducting ${Mo}_{3} {Sb}_{7}$
journal, April 2008

Flux growth and physical properties of Mo $_{3}$ Sb $_{7}$ single crystals
journal, March 2013

Spin Fluctuations and Superconductivity in ${Mo}_{3} {Sb}_{7}$
journal, July 2007

Superconductivity of ${Mo}_{3} {Sb}_{7}$ from first principles
journal, August 2008

Fragile structural transition in ${Mo}_{3} {Sb}_{7}$
journal, August 2015

Six-reflection meV-monochromator for synchrotron radiation
journal, May 2011

New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy
journal, March 2011

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Generalized Gradient Approximation Made Simple
journal, October 1996

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of $A 15$ Compounds
journal, September 2008

Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys
journal, June 2008

Phonon density of states and heat capacity of ${La}_{3 - x} {Te}_{4}$
journal, November 2009

Thermal Conductivity and Phonon Resonance Scattering
journal, June 1962

High-resolution X-ray luminescence extension imaging
journal, February 2021

Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2
text, January 2014

Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor
text, January 2014

Fragile structural transition in Mo3Sb7
text, January 2015

Lattice dynamics of the hybrid improper ferroelectrics ${(Ca, Sr)}_{3} {Ti}_{2} O_{7}$
journal, December 2019

Photo-excited charge carriers suppress sub-terahertz phonon mode in silicon at room temperature
journal, October 2016

A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization
journal, June 2018