Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon

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.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2008

Author dc:creator

• Mehra, Saahil

Advisor dc:contributor.advisor

• Gerbrand Ceder.

• Materials Science and Engineering.

Statement dc:rights

• 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.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/43210

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/43210