First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors
The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years si...
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| Format: | Article |
| Language: | en_US |
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IOP Publishing
2017
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| Online Access: | http://hdl.handle.net/1721.1/109361 https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 |
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| author | Zhou, Jiawei Liao, Bolin Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Zhou, Jiawei Liao, Bolin Chen, Gang |
| author_sort | Zhou, Jiawei |
| collection | MIT |
| description | The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed. |
| first_indexed | 2024-09-23T14:50:52Z |
| format | Article |
| id | mit-1721.1/109361 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T14:50:52Z |
| publishDate | 2017 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/1093612022-09-29T10:56:08Z First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors Zhou, Jiawei Liao, Bolin Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Chen, Gang Zhou, Jiawei Liao, Bolin Chen, Gang The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed. 2017-05-26T13:44:06Z 2017-05-26T13:44:06Z 2016-03 Article http://purl.org/eprint/type/JournalArticle 0268-1242 1361-6641 http://hdl.handle.net/1721.1/109361 Zhou, Jiawei, Bolin Liao, and Gang Chen. “First-Principles Calculations of Thermal, Electrical, and Thermoelectric Transport Properties of Semiconductors.” Semiconductor Science and Technology 31.4 (2016): 043001. https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 en_US http://dx.doi.org/10.1088/0268-1242/31/4/043001 Semiconductor Science and Technology Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf IOP Publishing Prof. Chen via Angie Locknar |
| spellingShingle | Zhou, Jiawei Liao, Bolin Chen, Gang First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title | First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title_full | First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title_fullStr | First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title_full_unstemmed | First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title_short | First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors |
| title_sort | first principles calculations of thermal electrical and thermoelectric transport properties of semiconductors |
| url | http://hdl.handle.net/1721.1/109361 https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 |
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