Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon
Name
259139192-MIT.pdf
Description
Full printable version
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7.85 MB
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Checksum (MD5)
75b353f6c3c4d8776aebbe6fc81d0926
Author(s)
Mehra, Saahil
Advisor(s)
Gerbrand Ceder.
Date Issued
2008
Publisher
Massachusetts Institute of Technology
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.
Description
Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008.
Includes bibliographical references (leaves 27-28).
Subjects
Materials Science and Engineering.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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