Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon
Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008.
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| Other Authors: | |
| Format: | Thesis |
| Language: | eng |
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Massachusetts Institute of Technology
2008
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| Online Access: | http://hdl.handle.net/1721.1/43210 |
| _version_ | 1826196983449124864 |
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| author | Mehra, Saahil |
| author2 | Gerbrand Ceder. |
| author_facet | Gerbrand Ceder. Mehra, Saahil |
| author_sort | Mehra, Saahil |
| collection | MIT |
| description | Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008. |
| first_indexed | 2024-09-23T10:40:36Z |
| format | Thesis |
| id | mit-1721.1/43210 |
| institution | Massachusetts Institute of Technology |
| language | eng |
| last_indexed | 2024-09-23T10:40:36Z |
| publishDate | 2008 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/432102019-04-10T08:31:21Z Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon Mehra, Saahil Gerbrand Ceder. Massachusetts Institute of Technology. Dept. of Materials Science and Engineering. Massachusetts Institute of Technology. Dept. of Materials Science and Engineering. Materials Science and Engineering. Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008. Includes bibliographical references (leaves 27-28). Thermoelectrics are gaining significant amounts of attention considering their relevance today in the areas of sustainable energy generation and energy efficiency. In this thesis, the thermoelectric properties of bulk Silicon were modeled using ab initio density functional theory methods to determine the Si band structure. Specifically, three different models for determining the Seebeck coefficient - Parabolic Bands, Boltzmann's theory, and the 'Pudding Mold' approximation to Boltzmann's theory - were studied in depth and compared with experimental values. Here we show first principles calculations to yield Seebeck coefficients for n-type Silicon to be on the order of 300 gtV/K at -300 K, and -500 gtV/K at 300 K for the Parabolic Bands and Boltzmann approach, respectively. While the 'Pudding Mold' Theory failed in its approximations of the Seebeck coefficients, the calculations using the other two theories were found to agree closely with experimentally determined Seebeck coefficients. by Saahil Mehra. S.B. 2008-11-07T19:16:14Z 2008-11-07T19:16:14Z 2008 2008 Thesis http://hdl.handle.net/1721.1/43210 259139192 eng M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission. http://dspace.mit.edu/handle/1721.1/7582 28 leaves application/pdf Massachusetts Institute of Technology |
| spellingShingle | Materials Science and Engineering. Mehra, Saahil Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title | Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title_full | Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title_fullStr | Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title_full_unstemmed | Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title_short | Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon |
| title_sort | using first principles destiny functional theory methods to model the seebeck coefficient of bulk silicon |
| topic | Materials Science and Engineering. |
| url | http://hdl.handle.net/1721.1/43210 |
| work_keys_str_mv | AT mehrasaahil usingfirstprinciplesdestinyfunctionaltheorymethodstomodeltheseebeckcoefficientofbulksilicon |