Ab initio study of electron mean free paths and thermoelectric properties of lead telluride
Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on either band structure calculation using first principles with c...
| Main Authors: | , , , , |
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| Format: | Article |
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Elsevier BV
2019
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| Online Access: | http://hdl.handle.net/1721.1/120821 https://orcid.org/0000-0002-1090-4068 https://orcid.org/0000-0002-1157-8540 https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-2612-7750 https://orcid.org/0000-0002-3968-8530 |
| _version_ | 1826217787518877696 |
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| author | Song, Qichen Liu, Te Huan Zhou, Jiawei Ding, Zhiwei Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Song, Qichen Liu, Te Huan Zhou, Jiawei Ding, Zhiwei Chen, Gang |
| author_sort | Song, Qichen |
| collection | MIT |
| description | Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on either band structure calculation using first principles with constant relaxation time approximation or empirical models, both relying on adjustable parameters obtained by fitting experimental data. Here, we report parameter-free first-principles calculation of electron and phonon transport properties of PbTe, including mode-by-mode electron-phonon scattering analysis, leading to detailed information on electron mean free paths and the contributions of electrons and phonons with different mean free paths to thermoelectric transport properties in PbTe. Such information will help to rationalize the use and optimization of nanostructures to achieve high thermoelectric figure of merit. |
| first_indexed | 2024-09-23T17:09:09Z |
| format | Article |
| id | mit-1721.1/120821 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T17:09:09Z |
| publishDate | 2019 |
| publisher | Elsevier BV |
| record_format | dspace |
| spelling | mit-1721.1/1208212022-09-30T00:02:22Z Ab initio study of electron mean free paths and thermoelectric properties of lead telluride Song, Qichen Liu, Te Huan Zhou, Jiawei Ding, Zhiwei Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Song, Qichen Liu, Te Huan Zhou, Jiawei Ding, Zhiwei Chen, Gang Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on either band structure calculation using first principles with constant relaxation time approximation or empirical models, both relying on adjustable parameters obtained by fitting experimental data. Here, we report parameter-free first-principles calculation of electron and phonon transport properties of PbTe, including mode-by-mode electron-phonon scattering analysis, leading to detailed information on electron mean free paths and the contributions of electrons and phonons with different mean free paths to thermoelectric transport properties in PbTe. Such information will help to rationalize the use and optimization of nanostructures to achieve high thermoelectric figure of merit. 2019-03-07T19:30:50Z 2019-03-07T19:30:50Z 2017-10 2017-09 2019-02-11T17:49:12Z Article http://purl.org/eprint/type/JournalArticle 2542-5293 http://hdl.handle.net/1721.1/120821 Song, Qichen et al. “Ab Initio Study of Electron Mean Free Paths and Thermoelectric Properties of Lead Telluride.” Materials Today Physics 2 (September 2017): 69–77 © 2017 Elsevier Ltd https://orcid.org/0000-0002-1090-4068 https://orcid.org/0000-0002-1157-8540 https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-2612-7750 https://orcid.org/0000-0002-3968-8530 http://dx.doi.org/10.1016/J.MTPHYS.2017.09.002 Materials Today Physics Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier BV arXiv |
| spellingShingle | Song, Qichen Liu, Te Huan Zhou, Jiawei Ding, Zhiwei Chen, Gang Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title | Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title_full | Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title_fullStr | Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title_full_unstemmed | Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title_short | Ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| title_sort | ab initio study of electron mean free paths and thermoelectric properties of lead telluride |
| url | http://hdl.handle.net/1721.1/120821 https://orcid.org/0000-0002-1090-4068 https://orcid.org/0000-0002-1157-8540 https://orcid.org/0000-0002-9872-5688 https://orcid.org/0000-0002-2612-7750 https://orcid.org/0000-0002-3968-8530 |
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