DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Physical Review B

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Swedish Research Council (VR)
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231; FG02-03ER46055
OSTI ID:
1720246
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 17 Vol. 102; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (57)

Efficient silicon light-emitting diodes journal August 2001
Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of UO 2 by Neutron Scattering and Theory journal April 2013
Enhanced thermoelectric performance of rough silicon nanowires journal January 2008
Bulk nanostructured thermoelectric materials: current research and future prospects journal January 2009
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal February 2014
Intrinsic localized mode and low thermal conductivity of PbSe journal January 2017
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study journal January 2011
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal April 2014
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Anharmonic line shift and linewidth of the Raman mode in covalent semiconductors journal March 1999
Temperature dependence of silicon Raman lines journal December 1982
Anharmonic self-energies of phonons in silicon journal February 1991
Anharmonic Decay of Optical Phonons journal August 1966
Phonon anharmonicity in silicon from 100 to 1500 K journal January 2015
Nanoscale thermal transport. II. 2003–2012 journal March 2014
Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory journal August 1995
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids journal January 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
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
The AM05 density functional applied to solids journal February 2008
High Performance Silicon Nanowire Field Effect Transistors journal February 2003
Coaxial silicon nanowires as solar cells and nanoelectronic power sources journal October 2007
Room-temperature photoluminescence and electroluminescence from Er-doped silicon-rich silicon oxide journal April 1997
Temperature dependent effective potential method for accurate free energy calculations of solids journal March 2013
Zur kinetischen Theorie der Wärmeleitung in Kristallen journal January 1929
Thermal Conductivity, Electrical Resistivity, and Seebeck Coefficient of Silicon from 100 to 1300°K journal March 1968
Implementing and testing the AM05 spin density functional journal April 2009
Intrinsic lattice thermal conductivity of semiconductors from first principles journal December 2007
Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon journal February 2018
Silicon nanowires as efficient thermoelectric materials journal January 2008
Determining Phonon Mean Free Paths from Observations of Quasiballistic Thermal Transport journal November 2012
Isotope scattering of dispersive phonons in Ge journal January 1983
Impact of anharmonicity on the vibrational entropy and specific heat of UO 2 journal June 2019
Heat transport in silicon from first-principles calculations journal August 2011
Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point journal May 1964
MCViNE – An object oriented Monte Carlo neutron ray tracing simulation package
  • 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 https://doi.org/10.1016/j.nima.2015.11.118
journal February 2016
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations journal December 2008
Normal Vibrations of Germanium by Neutron Spectrometry journal November 1957
Anharmonicity measure for materials journal August 2020
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
Thermal conductivity of silicon, germanium, III–V compounds and III–V alloys journal March 1967
On the Numerical Calculation of the Density of States and Related Properties journal December 1972
Quantum Theory of Solids book February 2001
Scattering of Neutrons by an Anharmonic Crystal journal December 1962
Raman Scattering by Silicon and Germanium journal March 1967
Temperature dependence of the first-order Raman scattering by phonons in Si, Ge, and α − S n : Anharmonic effects journal February 1984
Ab initiomolecular dynamics for liquid metals journal January 1993
Introduction to Lattice Dynamics book February 2010
Lattice thermal conductivity of silicon from empirical interatomic potentials journal July 2005
Plasmonics for improved photovoltaic devices journal February 2010
Giant anharmonic phonon scattering in PbTe journal June 2011
Temperature-dependent effective third-order interatomic force constants from first principles journal October 2013
Thermal Conductivity of Silicon from 300 to 1400°K journal June 1963
Highly Reversible Lithium Storage in Nanostructured Silicon journal January 2003