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Phonon thermal conductance across GaN-AlN interfaces from first principles

Journal Article · · Physical Review B
 [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
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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.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231; AC05-00OR22725
OSTI ID:
1494888
Alternate ID(s):
OSTI ID: 1493969
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 7 Vol. 99; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (81)

Phonons in Wurtzite Aluminum Nitride journal September 1999
Heat-Transport Mechanisms in Superlattices journal February 2009
Polar AlN/GaN interfaces: Structures and energetics journal August 2009
The intrinsic thermal conductivity of AIN journal January 1987
Crystal structure refinement of AlN and GaN journal September 1977
Some effects of oxygen impurities on AlN and GaN journal December 2002
ShengBTE: A solver of the Boltzmann transport equation for phonons journal June 2014
Phonon Transport Simulator (PhonTS) journal July 2015
almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials journal November 2017
First principles phonon calculations in materials science journal November 2015
Thermal Boundary Conductance Across Heteroepitaxial ZnO/GaN Interfaces: Assessment of the Phonon Gas Model journal November 2018
Profiling Nanowire Thermal Resistance with a Spatial Resolution of Nanometers journal January 2014
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts journal May 2020
AlGaN/GaN heterostructure field-effect transistors on single-crystal bulk AlN journal February 2003
Analysis of heat flow in layered structures for time-domain thermoreflectance journal December 2004
High-mobility window for two-dimensional electron gases at ultrathin AlN∕GaN heterojunctions journal April 2007
Intrinsic lattice thermal conductivity of semiconductors from first principles journal December 2007
Multiple phonon processes contributing to inelastic scattering during thermal boundary conductance at solid interfaces journal July 2009
An atomistic study of thermal conductance across a metal-graphene nanoribbon interface journal April 2011
Thermal conductivity of bulk and thin-film silicon: A Landauer approach journal May 2012
Enhancing phonon flow through one-dimensional interfaces by impedance matching journal August 2014
Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures journal March 2016
Impedance Matching of Atomic Thermal Interfaces Using Primitive Block Decomposition journal August 2013
Comparison of the structural quality in Ga-face and N-face polarity GaN/AlN multiple-quantum-well structures journal March 2006
Quick iterative scheme for the calculation of transfer matrices: application to Mo (100) journal May 1984
Highly convergent schemes for the calculation of bulk and surface Green functions journal April 1985
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations journal May 2014
Conditions for Rotational Invariance of a Harmonic Lattice journal November 1966
Special points for Brillouin-zone integrations journal June 1976
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Kapitza conductance and heat flow between solids at temperatures from 50 to 300 K journal December 1993
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
Raman spectra of isotopic GaN journal December 1997
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Thermal conductance of epitaxial interfaces journal February 2003
Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach journal December 2003
Anharmonic phonon flow through molecular-sized junctions journal September 2006
Method to extract anharmonic force constants from first principles calculations journal April 2008
Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations journal October 2009
Flexural phonons and thermal transport in graphene journal September 2010
Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces journal January 2012
Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces journal August 2012
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method journal December 2012
Microscopic description of thermal-phonon coherence: From coherent transport to diffuse interface scattering in superlattices journal July 2014
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces journal October 2014
Thermal conductance of strongly bonded metal-oxide interfaces journal March 2015
Role of crystal structure and junction morphology on interface thermal conductance journal October 2015
Optic phonon bandwidth and lattice thermal conductivity: The case of L i 2 X ( X = O , S, Se, Te) journal June 2016
Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations journal February 2017
Thermal transport across metal silicide-silicon interfaces: An experimental comparison between epitaxial and nonepitaxial interfaces journal February 2017
Design rules for interfacial thermal conductance: Building better bridges journal May 2017
Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces journal June 2017
Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions journal September 2017
Phonon-eigenspectrum-based formulation of the atomistic Green's function method journal November 2017
Ab initio phonon point defect scattering and thermal transport in graphene journal January 2018
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
Thermal conductivity of InN with point defects from first principles journal July 2018
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? journal July 2013
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization journal November 2015
Phonon Dispersion Curves in Wurtzite-Structure GaN Determined by Inelastic X-Ray Scattering journal January 2001
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling journal February 2014
Conditions for Rotational Invariance of a Harmonic Lattice journal April 1967
Simulation of Interfacial Phonon Transport in Si–Ge Heterostructures Using an Atomistic Green’s Function Method journal May 2006
Anharmonic Phonon Interactions at Interfaces and Contributions to Thermal Boundary Conductance journal March 2011
Optimizing the Interfacial Thermal Conductance at Gold–Alkane Junctions From “First Principles” journal May 2018
Experimental observation of high thermal conductivity in boron arsenide journal July 2018
Unusual high thermal conductivity in boron arsenide bulk crystals journal July 2018
High thermal conductivity in cubic boron arsenide crystals journal July 2018
Quantum thermal transport in nanostructures journal April 2008
Thermal Transport across Solid Interfaces with Nanoscale Imperfections: Effects of Roughness, Disorder, Dislocations, and Bonding on Thermal Boundary Conductance journal January 2013
Phonon Eigenspectrum-Based Formulation of the Atomistic Green'S Function Method conference January 2015
Design rules for interfacial thermal conductance: Building better bridges journalarticle January 2017
Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces journalarticle January 2017
Role of crystal structure and junction morphology on interface thermal conductance journalarticle January 2015
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling text January 2014
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces text January 2014
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization text January 2015
First principles phonon calculations in materials science preprint January 2015
Design rules for interfacial thermal conductance - building better bridges text January 2016

Cited By (3)

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces journal August 2019
Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires journal January 2019
Perspective on ab initio phonon thermal transport journal August 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY