Heat transport in silicon from first-principles calculations

Esfarjani, Keivan; Chen, Gang; Stokes, Harold T.

doi:10.1103/PhysRevB.84.085204

Title: Heat transport in silicon from first-principles calculations

Journal Article · Tue Aug 23 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.84.085204· OSTI ID:1386850

Esfarjani, Keivan ^[1]; Chen, Gang ^[1]; Stokes, Harold T. ^[2]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Brigham Young Univ., Salt Lake City, UT (United States)

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity κ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate κ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. As a result it also allows the construction of an accurate bulk interatomic potentials database.

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Research Organization:: Energy Frontier Research Centers (EFRC). Washington, D.C. (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

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

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1386850

Alternate ID(s):: OSTI ID: 1100619

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 8; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 560 works

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Wavevector and polarization resolved analysis of phonon scattering from embedded nanoparticles Kakodkar, Rohit R.; Feser, Joseph P. Journal of Applied Physics, Vol. 124, Issue 8 https://doi.org/10.1063/1.5031757	journal	August 2018
Thermoelectric properties of topological insulator lanthanum phosphide via first-principles study Zhou, Yu; Tao, Wang-Li; Zeng, Zhao-Yi Journal of Applied Physics, Vol. 125, Issue 4 https://doi.org/10.1063/1.5043170	journal	January 2019
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Modeling ballistic phonon transport from a cylindrical electron beam heat source Wehmeyer, Geoff Journal of Applied Physics, Vol. 126, Issue 12 https://doi.org/10.1063/1.5115165	journal	September 2019
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Phonon confinement and transport in ultrathin films Fu, Bo; Parrish, Kevin D.; Kim, Hyun-Young Physical Review B, Vol. 101, Issue 4 https://doi.org/10.1103/physrevb.101.045417	journal	January 2020
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Direct Measurement of Room-Temperature Nondiffusive Thermal Transport Over Micron Distances in a Silicon Membrane Johnson, Jeremy A.; Maznev, A. A.; Cuffe, John Physical Review Letters, Vol. 110, Issue 2 https://doi.org/10.1103/PhysRevLett.110.025901	journal	January 2013
Nanocomposites for thermoelectrics and thermal engineering Liao, Bolin; Chen, Gang MRS Bulletin, Vol. 40, Issue 9 https://doi.org/10.1557/mrs.2015.197	journal	September 2015
Accelerating evaluation of converged lattice thermal conductivity Qin, Guangzhao; Hu, Ming RWTH Aachen University https://doi.org/10.18154/rwth-2018-225986	text	January 2018
Spatial Manipulation of Thermal Flux in Nanoscale Films Malhotra, Abhinav; Kothari, Kartik; Maldovan, Martin Taylor & Francis https://doi.org/10.6084/m9.figshare.5056543.v2	text	January 2017
Effects of Defects on the Temperature-Dependent Thermal Conductivity of Suspended Monolayer Molybdenum Disulfide Grown by Chemical Vapor Deposition Yarali, Milad; Wu, Xufei; Gupta, Tushar Advanced Functional Materials, Vol. 27, Issue 46 https://doi.org/10.1002/adfm.201704357	journal	October 2017
Spectral mapping of thermal conductivity through nanoscale ballistic transport Hu, Yongjie; Zeng, Lingping; Minnich, Austin J. Nature Nanotechnology, Vol. 10, Issue 8 https://doi.org/10.1038/nnano.2015.109	journal	June 2015
Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon Dioxide Lv, Wei; Henry, Asegun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep35720	journal	October 2016
Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material Zhou, Yu; Zhao, Ying-Qin; Zeng, Zhao-Yi Physical Chemistry Chemical Physics, Vol. 21, Issue 27 https://doi.org/10.1039/c9cp02020a	journal	January 2019
Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap Jain, Ankit; McGaughey, Alan J. H. Journal of Applied Physics, Vol. 116, Issue 7 https://doi.org/10.1063/1.4893185	journal	August 2014
First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene Gu, Xiaokun; Yang, Ronggui Journal of Applied Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.4905540	journal	January 2015
Layer thickness-dependent phonon properties and thermal conductivity of MoS ₂ Gu, Xiaokun; Li, Baowen; Yang, Ronggui Journal of Applied Physics, Vol. 119, Issue 8 https://doi.org/10.1063/1.4942827	journal	February 2016
Advances in thermoelectrics Mao, Jun; Liu, Zihang; Zhou, Jiawei Advances in Physics, Vol. 67, Issue 2 https://doi.org/10.1080/00018732.2018.1551715	journal	April 2018
Phonon thermal conduction in novel 2D materials Xu, Xiangfan; Chen, Jie; Li, Baowen Journal of Physics: Condensed Matter, Vol. 28, Issue 48 https://doi.org/10.1088/0953-8984/28/48/483001	journal	September 2016
Verification of the phonon relaxation time approximation by probing the relaxation process of a single excited mode Hori, Takuma Physical Review B, Vol. 100, Issue 21 https://doi.org/10.1103/physrevb.100.214116	journal	December 2019
Machine-learning-based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies Babaei, Hasan; Guo, Ruiqiang; Hashemi, Amirreza Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/physrevmaterials.3.074603	journal	July 2019
Heat conduction tuning by wave nature of phonons Maire, Jeremie; Anufriev, Roman; Yanagisawa, Ryoto Science Advances, Vol. 3, Issue 8 https://doi.org/10.1126/sciadv.1700027	journal	August 2017
Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature Venkataram, Prashanth S.; Hermann, Jan; Vongkovit, Teerit J. Science Advances, Vol. 5, Issue 11 https://doi.org/10.1126/sciadv.aaw0456	journal	November 2019
Phonon transport in periodic silicon nanoporous films with feature sizes greater than 100 nm Jain, Ankit; Yu, Ying-Ju; McGaughey, Alan J. H. Carnegie Mellon University https://doi.org/10.1184/r1/6490082	text	January 2013
Spatial Manipulation of Thermal Flux in Nanoscale Films Malhotra, Abhinav; Kothari, Kartik; Maldovan, Martin Taylor & Francis https://doi.org/10.6084/m9.figshare.5056543.v1	text	January 2017
Broadband phonon mean free path contributions to thermal conductivity measured using frequency domain thermoreflectance Regner, Keith T.; Sellan, Daniel P.; Su, Zonghui Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2630	journal	March 2013
Thermal transport in phononic crystals and the observation of coherent phonon scattering at room temperature Alaie, Seyedhamidreza; Goettler, Drew F.; Su, Mehmet Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8228	journal	June 2015
Cool electronics Cho, Jungwan; Goodson, Kenneth E. Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4194	journal	January 2015
Full-field thermal imaging of quasiballistic crosstalk reduction in nanoscale devices Ziabari, Amirkoushyar; Torres, Pol; Vermeersch, Bjorn Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02652-4	journal	January 2018
Calculation of anharmonic couplings and THz linewidths in crystalline PETN Pereverzev, Andrey; Sewell, Thomas D.; Thompson, Donald L. The Journal of Chemical Physics, Vol. 140, Issue 10 https://doi.org/10.1063/1.4866896	journal	March 2014
Anisotropic thermal conductivity in single crystal β-gallium oxide Guo, Zhi; Verma, Amit; Wu, Xufei Applied Physics Letters, Vol. 106, Issue 11 https://doi.org/10.1063/1.4916078	journal	March 2015
A simple Boltzmann transport equation for ballistic to diffusive transient heat transport Maassen, Jesse; Lundstrom, Mark Journal of Applied Physics, Vol. 117, Issue 13 https://doi.org/10.1063/1.4916245	journal	April 2015
Propagation of THz acoustic wave packets in GaN at room temperature Maznev, A. A.; Hung, T. -C.; Yao, Y. -T. Applied Physics Letters, Vol. 112, Issue 6 https://doi.org/10.1063/1.5008852	journal	February 2018
Reevaluating the suppression function for phonon transport in nanostructures by Monte Carlo techniques Zeng, Yuqiang; Marconnet, Amy Journal of Applied Physics, Vol. 125, Issue 3 https://doi.org/10.1063/1.5048626	journal	January 2019
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Stress effects on the Raman spectrum of an amorphous material: theory and experiment on a-Si:H Strubbe, David A.; Johlin, Eric C.; Kirkpatrick, Timothy R. arXiv https://doi.org/10.48550/arxiv.1511.01139	text	January 2015
Monte Carlo Study of Non-diffusive Relaxation of A Transient Thermal Grating in Thin Membranes Zeng, Lingping; Chiloyan, Vazrik; Huberman, Samuel arXiv https://doi.org/10.48550/arxiv.1512.03986	text	January 2015
Losses in plasmonics: from mitigating energy dissipation to embracing loss-enabled functionalities Boriskina, Svetlana V.; Cooper, Thomas Alan; Zeng, Lingping arXiv https://doi.org/10.48550/arxiv.1802.01469	text	January 2018
Thermal Boundary Resistance Measurement and Analysis Across SiC/SiO2 Interface Deng, Shichen; Xiao, Chengdi; Yuan, Jiale arXiv https://doi.org/10.48550/arxiv.1905.08570	text	January 2019
Large-scale molecular dynamics investigation of geometrical features in nanoporous Si Oliveira, Laura de Sousa; Neophytou, Neophytos arXiv https://doi.org/10.48550/arxiv.1907.09365	text	January 2019

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36 MATERIALS SCIENCE
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phonons
thermal conductivity
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defects
mechanical behavior
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optics
synthesis (novel materials)
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