Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations
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 dynami...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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IOP Publishing
2013
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| Online Access: | http://hdl.handle.net/1721.1/78295 https://orcid.org/0000-0002-3968-8530 |
| _version_ | 1826191368499757056 |
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| author | Luo, Tengfei Garg, Jivtesh Shiomi, Junichiro Esfarjani, Keivan Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Luo, Tengfei Garg, Jivtesh Shiomi, Junichiro Esfarjani, Keivan Chen, Gang |
| author_sort | Luo, Tengfei |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T08:54:51Z |
| format | Article |
| id | mit-1721.1/78295 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:54:51Z |
| publishDate | 2013 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/782952022-09-30T12:06:51Z Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations Luo, Tengfei Garg, Jivtesh Shiomi, Junichiro Esfarjani, Keivan Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Garg, Jivtesh Esfarjani, Keivan Chen, Gang 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. United States. Dept. of Energy. Office of Science (Award DE-SC0001299) 2013-04-04T19:15:30Z 2013-04-04T19:15:30Z 2013-01 2012-09 Article http://purl.org/eprint/type/JournalArticle 0295-5075 1286-4854 http://hdl.handle.net/1721.1/78295 Luo, Tengfei et al. “Gallium Arsenide Thermal Conductivity and Optical Phonon Relaxation Times from First-principles Calculations.” EPL (Europhysics Letters) 101.1 (2013): 16001. https://orcid.org/0000-0002-3968-8530 en_US http://dx.doi.org/10.1209/0295-5075/101/16001 Europhysics Letters Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf IOP Publishing arXiv |
| spellingShingle | Luo, Tengfei Garg, Jivtesh Shiomi, Junichiro Esfarjani, Keivan Chen, Gang Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title | Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title_full | Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title_fullStr | Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title_full_unstemmed | Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title_short | Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations |
| title_sort | gallium arsenide thermal conductivity and optical phonon relaxation times from first principles calculations |
| url | http://hdl.handle.net/1721.1/78295 https://orcid.org/0000-0002-3968-8530 |
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