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Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations
Open accessAbstract
In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory calculations. Phonon dispersion is calculated from a dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated using Fermi's Golden rule. The calculated GaAs thermal conductivity agrees well with experimental data. Thermal conductivity accumulations as a function of the phonon mean free path and as a function of the wavelength are obtained. Our results predict a significant size effect on the GaAs thermal conductivity in the nanoscale. Relaxation times of optical phonons and their contributions from different scattering channels are also studied. Such information will help the understanding of hot phonon effects in GaAs-based devices.
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Density functional theory driven simulations of kaccum in GaAs at T = 300 K agree with the measured data.
“Density functional theory driven simulations of kaccum in GaAs at T = 300 K agree with the measured data in Fig. 2(a)19.”
From Universal phonon mean free path spectra in crystalline semiconductors at high temperature (2013) · cites this paper as [19]
The Results and discussion text reports a first-principles calculation of GaAs thermal-conductivity accumulation at 300 K (Fig. 4(a)). It separately compares total thermal conductivity with measurements and calls the agreement good, despite a roughly 10% discrepancy at 300 K. Our copy does not report a comparison between the calculated accumulation curve and measured accumulation data. (LLM, conf=0.88)
Experimental — accuracy not yet measuredFirst principles calculations have been used to evaluate kaccum of GaAs, though the predictions have not been experimentally confirmed.
“First principles calculations have been used to evaluate kaccum of GaAs, though the predictions have not been experimentally confirmed19.”
From Universal phonon mean free path spectra in crystalline semiconductors at high temperature (2013) · cites this paper as [19]
The paper’s Abstract and discussion of Fig. 4(a) report first-principles calculations of GaAs thermal-conductivity accumulation, supporting the first part of the claim. The paper compares total thermal conductivity with measurements, but the passages do not establish that the accumulation predictions had not been experimentally confirmed; those are distinct quantities. Page numbers are unavailable in our copy. (LLM, conf=0.83)
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Cites
Heat transport in silicon from first-principles calculations
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Self-citationThermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths
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Self-citationMethod to extract anharmonic force constants from first principles calculations
Esfarjani, K., & Stokes, H. T. (2008) · Physical Review B · doi:10.1103/physrevb.77.144112 · Cited by 388
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Cited by
Sorted by citations
Resonant bonding leads to low lattice thermal conductivity
Lee, S., Esfarjani, K., Luo, T., Zhou, J., Tian, Z., & Chen, G. (2014) · Nature Communications · doi:10.1038/ncomms4525 · Cited by 679
Self-citationUniversal phonon mean free path spectra in crystalline semiconductors at high temperature
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Thermal conduction in lattice–matched superlattices of InGaAs/InAlAs
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Role of low-energy phonons with mean-free-paths >0.8 μ m in heat conduction in silicon
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Metadata
- Authors
- Luo, T., Garg, J., Shiomi, J., Esfarjani, K., & Chen, G.
- Affiliations
- University of Notre Dame (US)
- Massachusetts Institute of Technology (US)
- The University of Tokyo (JP)
- Corresponding author
- Luo, Tengfei
- Chen, Gang
- Venue
- EPL (Europhysics Letters)
- Publisher
- IOP Publishing
- Published
- 2013-01-01
- Volume
- 101
- Issue
- 1
- Pages
- 16001
- ISSN
- 0295-5075 (ISSN-L)
- 1286-4854
- OpenAlex
- W2951612134
- Cited by
- 126
- References
- 4
- Citations by year
- 2026: 4 · 2025: 5 · 2024: 8 · 2023: 6 · 2022: 8 · 2021: 7 · 2020: 10 · 2019: 12 · 2018: 9 · 2017: 10 · 2016: 12 · 2015: 8 · 2014: 15 · 2013: 11
- FWCI
- 6.92
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Europhysics Letters (EPL) (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- Springer Link (Chiba Institute of Technology) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- DSpace@MIT (Massachusetts Institute of Technology) (submittedVersion, cc-by-nc-sa)
- arXiv (Cornell University) (cc-by)
- Funders
- U.S. Department of Energy (DESC0001299)
- University of Notre Dame (TG-CTS100078)
- San Diego Supercomputer Center
- Defense Advanced Research Projects Agency
- Office of Science (S3TEC, DESC0001299)
- Solid-State Solar Thermal Energy Conversion, Massachusetts Institute of Technology (DE‐SC0001299)
- Japan Society for the Promotion of Science (23760178)
- Basic Energy Sciences (DE‐SC0001299)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Physical Sciences › Engineering › Mechanics of Materials › Thermoelastic and Magnetoelastic Phenomena
- Physical Sciences › Engineering › Electrical and Electronic Engineering › Advancements in Semiconductor Devices and Circuit Design
- Keywords
- GaAs, thermal conductivity, optical phonons, phonon relaxation time, phonon mean free path, size effect, hot phonon effect, lattice dynamics, cubic force constants, phonon dispersion
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