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Title: Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations

Abstract

In this paper, inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors $$\overset{→}{Q}$$ and frequencies ω in the first Brillouin zone. Thermal broadenings of the phonon peaks were obtained by fitting and by calculating with an iterative ab initio method that uses thermal atom displacements on an ensemble of superlattices. Agreement between the calculated and experimental broadenings was good, with possible discrepancies at the highest temperatures. Distributions of phonon widths versus phonon energy had similar shapes for computation and experiment. These distributions grew with temperature but maintained similar shapes. Parameters from the ab initio calculations were used to obtain the thermal conductivity from the Boltzmann transport equation, which was in good agreement with experimental data. Despite the high group velocities of longitudinal acoustic phonons, their shorter lifetimes reduced their contribution to the thermal conductivity, which was dominated by transverse acoustic modes.

Authors:
 [1];  [1];  [1];  [1]; ORCiD logo [2];  [3];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [4];  [1]
+ Show Author Affiliations
  1. California Institute of Technology (CalTech), Pasadena, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Swarthmore College, Swarthmore, PA (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of California, Riverside, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Swedish Research Council (VR)
OSTI Identifier:
1720246
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; FG02-03ER46055; 637-2013-7296
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 102; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., and Fultz, B. Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations. United States: N. p., 2020. Web. doi:10.1103/physrevb.102.174311.
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Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., & Fultz, B. Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations. United States. https://doi.org/10.1103/physrevb.102.174311
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Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., and Fultz, B. Mon . "Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations". United States. https://doi.org/10.1103/physrevb.102.174311. https://www.osti.gov/servlets/purl/1720246.
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@article{osti_1720246,
title = {Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations},
author = {Kim, Dennis S. and Hellman, O. and Shulumba, N. and Saunders, Claire N. and Lin, Jiao Y. Y. and Smith, Hillary L. and Herriman, J. E. and Niedziela, Jennifer L. and Abernathy, Douglas L. and Li, Chen W. and Fultz, B.},
abstractNote = {In this paper, inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors $\overset{→}{Q}$ and frequencies ω in the first Brillouin zone. Thermal broadenings of the phonon peaks were obtained by fitting and by calculating with an iterative ab initio method that uses thermal atom displacements on an ensemble of superlattices. Agreement between the calculated and experimental broadenings was good, with possible discrepancies at the highest temperatures. Distributions of phonon widths versus phonon energy had similar shapes for computation and experiment. These distributions grew with temperature but maintained similar shapes. Parameters from the ab initio calculations were used to obtain the thermal conductivity from the Boltzmann transport equation, which was in good agreement with experimental data. Despite the high group velocities of longitudinal acoustic phonons, their shorter lifetimes reduced their contribution to the thermal conductivity, which was dominated by transverse acoustic modes.},
doi = {10.1103/physrevb.102.174311},
journal = {Physical Review B},
number = 17,
volume = 102,
place = {United States},
year = {Mon Nov 16 00:00:00 EST 2020},
month = {Mon Nov 16 00:00:00 EST 2020}
}
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Works referenced in this record:

Intrinsic localized mode and low thermal conductivity of PbSe
journal, January 2017

Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013

Thermal Conductivity, Electrical Resistivity, and Seebeck Coefficient of Silicon from 100 to 1300°K
journal, March 1968

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
journal, January 2016

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

  • 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
  • DOI: 10.1016/j.nima.2014.07.029

Introduction to Lattice Dynamics
book, February 2010

Heat transport in silicon from first-principles calculations
journal, August 2011

Room-temperature photoluminescence and electroluminescence from Er-doped silicon-rich silicon oxide
journal, April 1997

  • Tsybeskov, L.; Duttagupta, S. P.; Hirschman, K. D.
  • Applied Physics Letters, Vol. 70, Issue 14
  • DOI: 10.1063/1.118693

Phonon anharmonicity in silicon from 100 to 1500 K
journal, January 2015

Anharmonic line shift and linewidth of the Raman mode in covalent semiconductors
journal, March 1999

Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
journal, February 2018

  • Kim, D. S.; Hellman, O.; Herriman, J.
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 9
  • DOI: 10.1073/pnas.1707745115

Thermal Conductivity of Silicon from 300 to 1400°K
journal, June 1963

Raman Scattering by Silicon and Germanium
journal, March 1967

Normal Vibrations of Germanium by Neutron Spectrometry
journal, November 1957

Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of UO 2 by Neutron Scattering and Theory
journal, April 2013

Temperature dependence of silicon Raman lines
journal, December 1982

  • Tsu, Raphael; Hernandez, Jesus Gonzalez
  • Applied Physics Letters, Vol. 41, Issue 11
  • DOI: 10.1063/1.93394

Thermal conductivity of silicon, germanium, III–V compounds and III–V alloys
journal, March 1967

Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Anharmonic Decay of Optical Phonons
journal, August 1966

Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005

Implementing and testing the AM05 spin density functional
journal, April 2009

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
  • DOI: 10.1038/nature13184

Quantum Theory of Solids
book, February 2001

Anharmonic self-energies of phonons in silicon
journal, February 1991

Determining Phonon Mean Free Paths from Observations of Quasiballistic Thermal Transport
journal, November 2012

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011

Silicon nanowires as efficient thermoelectric materials
journal, January 2008

  • Boukai, Akram I.; Bunimovich, Yuri; Tahir-Kheli, Jamil
  • Nature, Vol. 451, Issue 7175, p. 168-171
  • DOI: 10.1038/nature06458

Giant anharmonic phonon scattering in PbTe
journal, June 2011

  • Delaire, O.; Ma, J.; Marty, K.
  • Nature Materials, Vol. 10, Issue 8, p. 614-619
  • DOI: 10.1038/nmat3035

Efficient silicon light-emitting diodes
journal, August 2001

  • Green, Martin A.; Zhao, Jianhua; Wang, Aihua
  • Nature, Vol. 412, Issue 6849
  • DOI: 10.1038/35090539

Isotope scattering of dispersive phonons in Ge
journal, January 1983

Plasmonics for improved photovoltaic devices
journal, February 2010

  • Atwater, Harry A.; Polman, Albert
  • Nature Materials, Vol. 9, Issue 3, p. 205-213
  • DOI: 10.1038/nmat2629

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

Nanoscale thermal transport. II. 2003–2012
journal, March 2014

  • Cahill, David G.; Braun, Paul V.; Chen, Gang
  • Applied Physics Reviews, Vol. 1, Issue 1
  • DOI: 10.1063/1.4832615

The AM05 density functional applied to solids
journal, February 2008

  • Mattsson, Ann E.; Armiento, Rickard; Paier, Joachim
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2835596

On the Numerical Calculation of the Density of States and Related Properties
journal, December 1972

Enhanced thermoelectric performance of rough silicon nanowires
journal, January 2008

  • Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz
  • Nature, Vol. 451, Issue 7175, p. 163-167
  • DOI: 10.1038/nature06381

Anharmonicity measure for materials
journal, August 2020

Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013

High Performance Silicon Nanowire Field Effect Transistors
journal, February 2003

  • Cui, Yi; Zhong, Zhaohui; Wang, Deli
  • Nano Letters, Vol. 3, Issue 2
  • DOI: 10.1021/nl025875l

Coaxial silicon nanowires as solar cells and nanoelectronic power sources
journal, October 2007

  • Tian, Bozhi; Zheng, Xiaolin; Kempa, Thomas J.
  • Nature, Vol. 449, Issue 7164, p. 885-889
  • DOI: 10.1038/nature06181

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point
journal, May 1964

Highly Reversible Lithium Storage in Nanostructured Silicon
journal, January 2003

  • Graetz, J.; Ahn, C. C.; Yazami, R.
  • Electrochemical and Solid-State Letters, Vol. 6, Issue 9
  • DOI: 10.1149/1.1596917

Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
journal, June 1998

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio
journal, December 2019

Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory
journal, August 1995

Lattice thermal conductivity of silicon from empirical interatomic potentials
journal, July 2005

Zur kinetischen Theorie der Wärmeleitung in Kristallen
journal, January 1929

Impact of anharmonicity on the vibrational entropy and specific heat of UO 2
journal, June 2019

MCViNE – An object oriented Monte Carlo neutron ray tracing simulation package
journal, February 2016

  • Lin, Jiao Y. Y.; Smith, Hillary L.; Granroth, Garrett E.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 810
  • DOI: 10.1016/j.nima.2015.11.118

Temperature dependence of the first-order Raman scattering by phonons in Si, Ge, and α − S n : Anharmonic effects
journal, February 1984

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