{"id":{"repo_id":"mit","oai_identifier":"oai:dspace.mit.edu:1721.1/43210"},"canonical_url":"https://search.dev.ndltd.org/etd/mit/oai:dspace.mit.edu:1721.1/43210","repository":{"repo_id":"mit","name":"MIT","base_url":"https://dspace.mit.edu/oai/request"},"display":{"title":"Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon","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_html":"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_has_math":false,"creators":["Mehra, Saahil"],"institution":"Massachusetts Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.","school":null,"contributors":[],"advisors":["Gerbrand Ceder."],"committee_chairs":[],"committee_members":[],"year":2008,"date_issued":"2008","date_published":"2008","updated_at":"2026-07-22T22:21:16Z","subjects":["Materials Science and Engineering."],"languages":["eng"],"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."],"rights_urls":["http://dspace.mit.edu/handle/1721.1/7582"],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/1721.1/43210","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Gerbrand Ceder."]},{"key":"dc:contributor.department","label":"Department","values":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."]},{"key":"dc:contributor.other","label":"Dc Contributor Other","values":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."]},{"key":"dc:creator","label":"Author","values":["Mehra, Saahil"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2008-11-07T19:16:14Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2008-11-07T19:16:14Z"]},{"key":"dc:date.issued","label":"Date","values":["2008"]},{"key":"dc:publisher","label":"Institution","values":["Massachusetts Institute of Technology"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Materials Science and Engineering."]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["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."]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://dspace.mit.edu/handle/1721.1/7582"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1721.1/43210"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008.","Includes bibliographical references (leaves 27-28)."]},{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["S.B."]},{"key":"dc:title","label":"Title","values":["Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon"]}]}],"canonical_facts":{"dc:contributor.advisor":["Gerbrand Ceder."],"dc:contributor.department":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."],"dc:contributor.other":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."],"dc:creator":["Mehra, Saahil"],"dc:date.accessioned":["2008-11-07T19:16:14Z"],"dc:date.available":["2008-11-07T19:16:14Z"],"dc:date.issued":["2008"],"dc:description":["Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2008.","Includes bibliographical references (leaves 27-28)."],"dc:description.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."],"dc:description.degree":["S.B."],"dc:identifier.uri":["http://hdl.handle.net/1721.1/43210"],"dc:language.iso":["eng"],"dc:publisher":["Massachusetts Institute of Technology"],"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."],"dc:rights.uri":["http://dspace.mit.edu/handle/1721.1/7582"],"dc:subject":["Materials Science and Engineering."],"dc:title":["Using first principles Destiny Functional Theory methods to model the Seebeck coefficient of bulk silicon"],"dc:type":["Thesis"]},"updated_at":"2026-07-22T22:21:16Z"}