Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping
We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS) above the conduction band minimum, and that the...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/56609 https://orcid.org/0000-0003-1281-2359 |
| _version_ | 1811075794710036480 |
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| author | Lee, Joo-Hyoung Wu, Junqiao Grossman, Jeffrey C. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Lee, Joo-Hyoung Wu, Junqiao Grossman, Jeffrey C. |
| author_sort | Lee, Joo-Hyoung |
| collection | MIT |
| description | We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination
of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities
introduce peaks in the density of states (DOS) above the conduction band minimum, and that the charge
density near the DOS peaks is substantially attracted toward O atoms due to their high electronegativity.
The impurity-induced peaks in the DOS result in a sharp increase of the room-temperature Seebeck
coefficient and power factor from those of O-free ZnSe by a factor of 30 and 180, respectively.
Furthermore, this effect is found to be absent when the impurity electronegativity well matches the
host that it substitutes. The results suggest that highly electronegativity-mismatched alloys can be
designed for high performance thermoelectric applications. |
| first_indexed | 2024-09-23T10:11:59Z |
| format | Article |
| id | mit-1721.1/56609 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:11:59Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/566092022-09-26T16:22:23Z Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping Lee, Joo-Hyoung Wu, Junqiao Grossman, Jeffrey C. Massachusetts Institute of Technology. Department of Materials Science and Engineering Grossman, Jeffrey C. Grossman, Jeffrey C. Lee, Joo-Hyoung We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS) above the conduction band minimum, and that the charge density near the DOS peaks is substantially attracted toward O atoms due to their high electronegativity. The impurity-induced peaks in the DOS result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of O-free ZnSe by a factor of 30 and 180, respectively. Furthermore, this effect is found to be absent when the impurity electronegativity well matches the host that it substitutes. The results suggest that highly electronegativity-mismatched alloys can be designed for high performance thermoelectric applications. National Science Foundation Network for Computational Nanotechnology (Grant No. EEC-0634750) Teragrid National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory (Department of Energy Contract No. DE-AC02- 05CH1123) 2010-07-15T18:44:33Z 2010-07-15T18:44:33Z 2010-01 2009-07 Article http://purl.org/eprint/type/JournalArticle 0031-9007 http://hdl.handle.net/1721.1/56609 Lee, Joo-Hyoung, Junqiao Wu, and Jeffrey C. Grossman. “Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping.” Physical Review Letters 104.1 (2010): 016602. © 2010 American Physical Society. https://orcid.org/0000-0003-1281-2359 en_US http://dx.doi.org/10.1103/PhysRevLett.104.016602 Physical Review Letters 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 | Lee, Joo-Hyoung Wu, Junqiao Grossman, Jeffrey C. Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title | Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title_full | Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title_fullStr | Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title_full_unstemmed | Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title_short | Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping |
| title_sort | enhancing the thermoelectric power factor with highly mismatched isoelectronic doping |
| url | http://hdl.handle.net/1721.1/56609 https://orcid.org/0000-0003-1281-2359 |
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