2026-09-20T03:50:03Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/432102022-01-13T07:54:33Zcom_1721.1_7582com_1721.1_7581col_1721.1_131024
Gerbrand Ceder.
Mehra, Saahil
Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.
Massachusetts Institute of Technology. Department of Materials Science and Engineering
2008-11-07T19:16:14Z
2008-11-07T19:16:14Z
2008
2008
http://hdl.handle.net/1721.1/43210
259139192
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.
28 leaves
eng
Massachusetts Institute of Technology
M.I.T. theses are protected by
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http://dspace.mit.edu/handle/1721.1/7582
Materials Science and Engineering.
Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon
Thesis
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<Abstract>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.</Abstract>
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