Phonon thermal conductance across GaN-AlN interfaces from first principles
Abstract
The vibrational thermal conductances (G) across GaN-AlN interfaces are computed using a nonequilibrium Green's function formalism in the harmonic limit with bulk and interfacial interatomic force constants (IFCs) fully from density functional theory. Several numerical methods and supercell configurations are employed to examine the sensitivity of G to variances of IFCs. In particular, the effects of supercell size, the enforcement of symmetry constraints, and truncation of IFCs near the interface, and atomic relaxation on phonon transmission and conductance are explored. Our fully first-principles calculations are compared with common approximations and measured G values inferred from thermal conductivity measurements for GaN-AlN superlattices. Here, our calculated value, G~300MWm-2K-1, is nearly half that from measurements. This discrepancy is critically analyzed in terms of the physical assumptions of the calculations and the derivation of the experimental values. This work provides guidelines to determine “physically correct” sets of interfacial IFCs from first principles for thermal conductance calculations using minimal computational resources. It also contributes toward developing predictive calculations and a more complete picture of thermal conduction across interfaces, a step toward first-principles multiscale thermal transport.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1494888
- Alternate Identifier(s):
- OSTI ID: 1493969
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 7; 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
Polanco, Carlos A., and Lindsay, Lucas R. Phonon thermal conductance across GaN-AlN interfaces from first principles. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.075202.
Polanco, Carlos A., & Lindsay, Lucas R. Phonon thermal conductance across GaN-AlN interfaces from first principles. United States. https://doi.org/10.1103/PhysRevB.99.075202
Polanco, Carlos A., and Lindsay, Lucas R. Fri .
"Phonon thermal conductance across GaN-AlN interfaces from first principles". United States. https://doi.org/10.1103/PhysRevB.99.075202. https://www.osti.gov/servlets/purl/1494888.
@article{osti_1494888,
title = {Phonon thermal conductance across GaN-AlN interfaces from first principles},
author = {Polanco, Carlos A. and Lindsay, Lucas R.},
abstractNote = {The vibrational thermal conductances (G) across GaN-AlN interfaces are computed using a nonequilibrium Green's function formalism in the harmonic limit with bulk and interfacial interatomic force constants (IFCs) fully from density functional theory. Several numerical methods and supercell configurations are employed to examine the sensitivity of G to variances of IFCs. In particular, the effects of supercell size, the enforcement of symmetry constraints, and truncation of IFCs near the interface, and atomic relaxation on phonon transmission and conductance are explored. Our fully first-principles calculations are compared with common approximations and measured G values inferred from thermal conductivity measurements for GaN-AlN superlattices. Here, our calculated value, G~300MWm-2K-1, is nearly half that from measurements. This discrepancy is critically analyzed in terms of the physical assumptions of the calculations and the derivation of the experimental values. This work provides guidelines to determine “physically correct” sets of interfacial IFCs from first principles for thermal conductance calculations using minimal computational resources. It also contributes toward developing predictive calculations and a more complete picture of thermal conduction across interfaces, a step toward first-principles multiscale thermal transport.},
doi = {10.1103/PhysRevB.99.075202},
journal = {Physical Review B},
number = 7,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}
Web of Science
Works referenced in this record:
Thermal conductivity of InN with point defects from first principles
journal, July 2018
- Polanco, Carlos A.; Lindsay, Lucas
- Physical Review B, Vol. 98, Issue 1
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
Interplay between total thickness and period thickness in the phonon thermal conductivity of superlattices from the nanoscale to the microscale: Coherent versus incoherent phonon transport
journal, February 2018
- Cheaito, Ramez; Polanco, Carlos A.; Addamane, Sadhvikas
- Physical Review B, Vol. 97, Issue 8
Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018
- Tian, Fei; Song, Bai; Chen, Xi
- Science, Vol. 361, Issue 6402
Anharmonic phonon flow through molecular-sized junctions
journal, September 2006
- Mingo, N.
- Physical Review B, Vol. 74, Issue 12
Conditions for Rotational Invariance of a Harmonic Lattice
journal, November 1966
- Gazis, Denos C.; Wallis, Richard F.
- Physical Review, Vol. 151, Issue 2
Optimizing the Interfacial Thermal Conductance at Gold–Alkane Junctions From “First Principles”
journal, May 2018
- Zhang, Jingjie; Polanco, Carlos A.; Ghosh, Avik W.
- Journal of Heat Transfer, Vol. 140, Issue 9
Comparison of the structural quality in Ga-face and N-face polarity GaN/AlN multiple-quantum-well structures
journal, March 2006
- Sarigiannidou, E.; Monroy, E.; Gogneau, N.
- Semiconductor Science and Technology, Vol. 21, Issue 5
Raman spectra of isotopic GaN
journal, December 1997
- Zhang, J. M.; Ruf, T.; Cardona, M.
- Physical Review B, Vol. 56, Issue 22
Ab initio phonon point defect scattering and thermal transport in graphene
journal, January 2018
- Polanco, Carlos A.; Lindsay, Lucas
- Physical Review B, Vol. 97, Issue 1
An atomistic study of thermal conductance across a metal-graphene nanoribbon interface
journal, April 2011
- Huang, Zhen; Fisher, Timothy; Murthy, Jayathi
- Journal of Applied Physics, Vol. 109, Issue 7
Microscopic description of thermal-phonon coherence: From coherent transport to diffuse interface scattering in superlattices
journal, July 2014
- Latour, B.; Volz, S.; Chalopin, Y.
- Physical Review B, Vol. 90, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces
journal, June 2017
- Le, Nam Q.; Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh
- Physical Review B, Vol. 95, Issue 24
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
High-mobility window for two-dimensional electron gases at ultrathin AlN∕GaN heterojunctions
journal, April 2007
- Cao, Yu; Jena, Debdeep
- Applied Physics Letters, Vol. 90, Issue 18
Polar AlN/GaN interfaces: Structures and energetics
journal, August 2009
- Kioseoglou, J.; Kalesaki, E.; Lymperakis, L.
- physica status solidi (a), Vol. 206, Issue 8
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015
- Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki
- Physical Review Letters, Vol. 115, Issue 20
Analysis of heat flow in layered structures for time-domain thermoreflectance
journal, December 2004
- Cahill, David G.
- Review of Scientific Instruments, Vol. 75, Issue 12
Method to extract anharmonic force constants from first principles calculations
journal, April 2008
- Esfarjani, Keivan; Stokes, Harold T.
- Physical Review B, Vol. 77, Issue 14
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces
journal, October 2014
- Sääskilahti, K.; Oksanen, J.; Tulkki, J.
- Physical Review B, Vol. 90, Issue 13
Thermal transport across metal silicide-silicon interfaces: An experimental comparison between epitaxial and nonepitaxial interfaces
journal, February 2017
- Ye, Ning; Feser, Joseph P.; Sadasivam, Sridhar
- Physical Review B, Vol. 95, Issue 8
almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials
journal, November 2017
- Carrete, Jesús; Vermeersch, Bjorn; Katre, Ankita
- Computer Physics Communications, Vol. 220
Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations
journal, February 2017
- Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.
- Physical Review B, Vol. 95, Issue 8
Multiple phonon processes contributing to inelastic scattering during thermal boundary conductance at solid interfaces
journal, July 2009
- Hopkins, Patrick E.
- Journal of Applied Physics, Vol. 106, Issue 1
Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
journal, October 2009
- Landry, E. S.; McGaughey, A. J. H.
- Physical Review B, Vol. 80, Issue 16
Anharmonic Phonon Interactions at Interfaces and Contributions to Thermal Boundary Conductance
journal, March 2011
- Hopkins, Patrick E.; Duda, John C.; Norris, Pamela M.
- Journal of Heat Transfer, Vol. 133, Issue 6
Thermal conductivity of bulk and thin-film silicon: A Landauer approach
journal, May 2012
- Jeong, Changwook; Datta, Supriyo; Lundstrom, Mark
- Journal of Applied Physics, Vol. 111, Issue 9
Thermal Transport across Solid Interfaces with Nanoscale Imperfections: Effects of Roughness, Disorder, Dislocations, and Bonding on Thermal Boundary Conductance
journal, January 2013
- Hopkins, Patrick E.
- ISRN Mechanical Engineering, Vol. 2013
Thermal conductance of epitaxial interfaces
journal, February 2003
- Costescu, Ruxandra M.; Wall, Marcel A.; Cahill, David G.
- Physical Review B, Vol. 67, Issue 5
Phonon Dispersion Curves in Wurtzite-Structure GaN Determined by Inelastic X-Ray Scattering
journal, January 2001
- Ruf, T.; Serrano, J.; Cardona, M.
- Physical Review Letters, Vol. 86, Issue 5
Phonon Transport Simulator (PhonTS)
journal, July 2015
- Chernatynskiy, Aleksandr; Phillpot, Simon R.
- Computer Physics Communications, Vol. 192
Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach
journal, December 2003
- Mingo, N.; Yang, Liu
- Physical Review B, Vol. 68, Issue 24
Crystal structure refinement of AlN and GaN
journal, September 1977
- Schulz, Heinz; Thiemann, K. H.
- Solid State Communications, Vol. 23, Issue 11
Thermal Boundary Conductance Across Heteroepitaxial ZnO/GaN Interfaces: Assessment of the Phonon Gas Model
journal, November 2018
- Gaskins, John T.; Kotsonis, George; Giri, Ashutosh
- Nano Letters, Vol. 18, Issue 12
Kapitza conductance and heat flow between solids at temperatures from 50 to 300 K
journal, December 1993
- Stoner, R. J.; Maris, H. J.
- Physical Review B, Vol. 48, Issue 22
Phonon-eigenspectrum-based formulation of the atomistic Green's function method
journal, November 2017
- Sadasivam, Sridhar; Waghmare, Umesh V.; Fisher, Timothy S.
- Physical Review B, Vol. 96, Issue 17
High thermal conductivity in cubic boron arsenide crystals
journal, July 2018
- Li, Sheng; Zheng, Qiye; Lv, Yinchuan
- Science, Vol. 361, Issue 6402
AlGaN/GaN heterostructure field-effect transistors on single-crystal bulk AlN
journal, February 2003
- Hu, X.; Deng, J.; Pala, N.
- Applied Physics Letters, Vol. 82, Issue 8
Quick iterative scheme for the calculation of transfer matrices: application to Mo (100)
journal, May 1984
- Sancho, M. P. Lopez; Sancho, J. M. Lopez; Rubio, J.
- Journal of Physics F: Metal Physics, Vol. 14, Issue 5
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
journal, May 2014
- Tadano, T.; Gohda, Y.; Tsuneyuki, S.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 22
ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014
- Li, Wu; Carrete, Jesús; A. Katcho, Nebil
- Computer Physics Communications, Vol. 185, Issue 6
Quantum thermal transport in nanostructures
journal, April 2008
- Wang, J. -S.; Wang, J.; Lü, J. T.
- The European Physical Journal B, Vol. 62, Issue 4
Role of crystal structure and junction morphology on interface thermal conductance
journal, October 2015
- Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh; Zhang, Jingjie
- Physical Review B, Vol. 92, Issue 14
Phonons in Wurtzite Aluminum Nitride
journal, September 1999
- Schwoerer-B�hning, M.; Macrander, A. T.; Pabst, M.
- physica status solidi (b), Vol. 215, Issue 1
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Impedance Matching of Atomic Thermal Interfaces Using Primitive Block Decomposition
journal, August 2013
- Polanco, Carlos A.; Saltonstall, Christopher B.; Norris, Pamela M.
- Nanoscale and Microscale Thermophysical Engineering, Vol. 17, Issue 3
Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces
journal, January 2012
- English, Timothy S.; Duda, John C.; Smoyer, Justin L.
- Physical Review B, Vol. 85, Issue 3
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures
journal, March 2016
- Miao, K.; Sadasivam, S.; Charles, J.
- Applied Physics Letters, Vol. 108, Issue 11
Thermal conductance of strongly bonded metal-oxide interfaces
journal, March 2015
- Wilson, R. B.; Apgar, Brent A.; Hsieh, Wen-Pin
- Physical Review B, Vol. 91, Issue 11
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013
- Lindsay, L.; Broido, D. A.; Reinecke, T. L.
- Physical Review Letters, Vol. 111, Issue 2, Article No. 025901
Enhancing phonon flow through one-dimensional interfaces by impedance matching
journal, August 2014
- Polanco, Carlos A.; Ghosh, Avik W.
- Journal of Applied Physics, Vol. 116, Issue 8
Design rules for interfacial thermal conductance: Building better bridges
journal, May 2017
- Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh; Zhang, Jingjie
- Physical Review B, Vol. 95, Issue 19
Experimental observation of high thermal conductivity in boron arsenide
journal, July 2018
- Kang, Joon Sang; Li, Man; Wu, Huan
- Science, Vol. 361, Issue 6402
Simulation of Interfacial Phonon Transport in Si–Ge Heterostructures Using an Atomistic Green’s Function Method
journal, May 2006
- Zhang, W.; Fisher, T. S.; Mingo, N.
- Journal of Heat Transfer, Vol. 129, Issue 4
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997
- Gonze, Xavier; Lee, Changyol
- Physical Review B, Vol. 55, Issue 16
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method
journal, December 2012
- Tian, Zhiting; Esfarjani, Keivan; Chen, Gang
- Physical Review B, Vol. 86, Issue 23
Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions
journal, September 2017
- Latour, Benoit; Shulumba, Nina; Minnich, Austin J.
- Physical Review B, Vol. 96, Issue 10
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Heat-Transport Mechanisms in Superlattices
journal, February 2009
- Koh, Yee Kan; Cao, Yu; Cahill, David G.
- Advanced Functional Materials, Vol. 19, Issue 4
Some effects of oxygen impurities on AlN and GaN
journal, December 2002
- Slack, Glen A.; Schowalter, Leo J.; Morelli, Donald
- Journal of Crystal Growth, Vol. 246, Issue 3-4, p. 287-298
Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces
journal, August 2012
- Li, Xiaobo; Yang, Ronggui
- Physical Review B, Vol. 86, Issue 5
The intrinsic thermal conductivity of AIN
journal, January 1987
- Slack, Glen A.; Tanzilli, R. A.; Pohl, R. O.
- Journal of Physics and Chemistry of Solids, Vol. 48, Issue 7
Optic phonon bandwidth and lattice thermal conductivity: The case of ( , S, Se, Te)
journal, June 2016
- Mukhopadhyay, S.; Lindsay, L.; Parker, D. S.
- Physical Review B, Vol. 93, Issue 22
Profiling Nanowire Thermal Resistance with a Spatial Resolution of Nanometers
journal, January 2014
- Liu, Dan; Xie, Rongguo; Yang, Nuo
- Nano Letters, Vol. 14, Issue 2
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014
- Carrete, Jesús; Li, Wu; Mingo, Natalio
- Physical Review X, Vol. 4, Issue 1
Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985
- Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
- Journal of Physics F: Metal Physics, Vol. 15, Issue 4
Flexural phonons and thermal transport in graphene
journal, September 2010
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 82, Issue 11
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts
journal, May 2020
- Chen, Yiing-Rei; Lin, Ming-Kuan; Chan, Dun-Hao
- Scientific Reports, Vol. 10, Issue 1
Conditions for Rotational Invariance of a Harmonic Lattice
journal, April 1967
- Gazis, Denos C.; Wallis, Richard F.
- Physical Review, Vol. 156, Issue 3
Role of crystal structure and junction morphology on interface thermal conductance
journalarticle, January 2015
- Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh; Zhang, Jingjie
- American Physical Society
Phonon Eigenspectrum-Based Formulation of the Atomistic Green'S Function Method
conference, January 2015
- Sadasivam, Sridhar; Waghmare, Umesh V.; Fisher, Timothy S.
- Proceeding of Proceedings of CHT-15. 6th International Symposium on ADVANCES IN COMPUTATIONAL HEAT TRANSFER , May 25-29, 2015, Rutgers University, New Brunswick, NJ, USA
Design rules for interfacial thermal conductance: Building better bridges
journalarticle, January 2017
- Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh; Zhang, Jingjie
- American Physical Society
Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces
journalarticle, January 2017
- Le, Nam Q.; Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh
- American Physical Society
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
text, January 2014
- Carrete, Jesús; Li, Wu; Mingo, Natalio
- arXiv
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces
text, January 2014
- Sääskilahti, K.; Oksanen, J.; Tulkki, J.
- arXiv
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
text, January 2015
- Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki
- arXiv
First principles phonon calculations in materials science
preprint, January 2015
- Togo, Atsushi; Tanaka, Isao
- arXiv
Design rules for interfacial thermal conductance - building better bridges
text, January 2016
- Polanco, Carlos A.; Rastgarkafshgarkolaei, Rouzbeh; Zhang, Jingjie
- arXiv
Works referencing / citing this record:
A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces
journal, August 2019
- Giri, Ashutosh; Hopkins, Patrick E.
- Advanced Functional Materials
Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires
journal, January 2019
- Carrete, Jesús; López-Suárez, Miquel; Raya-Moreno, Martí
- Nanoscale, Vol. 11, Issue 34
Perspective on ab initio phonon thermal transport
journal, August 2019
- Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea
- Journal of Applied Physics, Vol. 126, Issue 5