Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations
We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and their alloys (PbTe[subscript 1−x]Se[subscript x]), which are potentially good thermoelectric materials, to investigate their phonon transport properties. By accurately reproducing the lattice thermal conduct...
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71724 https://orcid.org/0000-0002-3968-8530 |
| _version_ | 1811098345230303232 |
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| author | Tian, Zhiting Garg, Jivtesh Esfarjani, Keivan Shiga, Takuma Shiomi, Junichiro Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Tian, Zhiting Garg, Jivtesh Esfarjani, Keivan Shiga, Takuma Shiomi, Junichiro Chen, Gang |
| author_sort | Tian, Zhiting |
| collection | MIT |
| description | We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and their alloys (PbTe[subscript 1−x]Se[subscript x]), which are potentially good thermoelectric materials, to investigate their phonon transport properties. By accurately reproducing the lattice thermal conductivity, we validate the approaches adopted in this work. We, then, compare and contrast PbSe and PbTe, evaluate the importance of the optical phonons to lattice thermal conductivity, and estimate the impacts of nanostructuring and alloying on further reducing the lattice thermal conductivity. The results indicate that (1) the optical phonons are important not only because they directly comprise over 20% of the lattice thermal conductivity but also because they provide strong scattering channels for acoustic phonons, which is crucial for the low thermal conductivity; (2) nanostructures of less than ~10 nm are needed to reduce the lattice thermal conductivity for pure PbSe and PbTe; and (3) alloying should be a relatively effective way to reduce the lattice thermal conductivity. |
| first_indexed | 2024-09-23T17:13:37Z |
| format | Article |
| id | mit-1721.1/71724 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:13:37Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/717242022-09-30T00:32:14Z Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations Tian, Zhiting Garg, Jivtesh Esfarjani, Keivan Shiga, Takuma Shiomi, Junichiro Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Chen, Gang Tian, Zhiting Garg, Jivtesh Esfarjani, Keivan Shiga, Takuma Shiomi, Junichiro Chen, Gang We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and their alloys (PbTe[subscript 1−x]Se[subscript x]), which are potentially good thermoelectric materials, to investigate their phonon transport properties. By accurately reproducing the lattice thermal conductivity, we validate the approaches adopted in this work. We, then, compare and contrast PbSe and PbTe, evaluate the importance of the optical phonons to lattice thermal conductivity, and estimate the impacts of nanostructuring and alloying on further reducing the lattice thermal conductivity. The results indicate that (1) the optical phonons are important not only because they directly comprise over 20% of the lattice thermal conductivity but also because they provide strong scattering channels for acoustic phonons, which is crucial for the low thermal conductivity; (2) nanostructures of less than ~10 nm are needed to reduce the lattice thermal conductivity for pure PbSe and PbTe; and (3) alloying should be a relatively effective way to reduce the lattice thermal conductivity. United States. Dept. of Energy. Office of Science (Award No. DE-FG02-09ER46577) National Science Foundation (U.S.) (TeraGrid) 2012-07-20T14:33:25Z 2012-07-20T14:33:25Z 2012-05 2012-02 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/71724 Tian, Zhiting et al. “Phonon Conduction in PbSe, PbTe, and PbTe_{1−x}Se_{x} from First-principles Calculations.” Physical Review B 85.18 (2012). ©2012 American Physical Society https://orcid.org/0000-0002-3968-8530 en_US http://dx.doi.org/10.1103/PhysRevB.85.184303 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Tian, Zhiting Garg, Jivtesh Esfarjani, Keivan Shiga, Takuma Shiomi, Junichiro Chen, Gang Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title | Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title_full | Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title_fullStr | Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title_full_unstemmed | Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title_short | Phonon conduction in PbSe, PbTe, and PbTe1−xSex from first-principles calculations |
| title_sort | phonon conduction in pbse pbte and pbte1 xsex from first principles calculations |
| url | http://hdl.handle.net/1721.1/71724 https://orcid.org/0000-0002-3968-8530 |
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