{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/51947"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/51947","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Temperature effects on the electronic properties of lead telluride (PbTe) and the influence of nano-size precipitates on the performance of thermoelectric materials. (SrTe precipitates in PbTe bulk material)","abstract":"This study seeks to evaluate the temperature effects on the electronic properties of thermoelectric materials, using first principles Density Functional Theory (DFT) calculations by incorporating the temperature effects on structural properties of the material. Using the electronic properties attained, the charge carrier scattering relaxation times were determined. The effect of interface between PbTe and SrTe on the charge carrier mobility was studied by finding out the relative alignment of energy bands at the semiconductor heterojunction. The crystal shape of the SrTe precipitates in the PbTe host matrix was evaluated from the interface energies using the Wulffman construction. We also attempted to develop a relation between the interface energies and electronic band alignment for different interface orientations. In this research, we incorporated the temperature effects on the structural properties of PbTe to get the temperature dependence of electronic properties like energy bandgap and effective masses of charge carriers. We used the values of bandgap and effective masses to determine the charge carrier scattering relaxation time at different temperatures which is used in evaluating the transport properties of thermoelectric materials like the Seebeck coefficient and electrical conductivity.","abstract_html":"This study seeks to evaluate the temperature effects on the electronic properties of thermoelectric materials, using first principles Density Functional Theory (DFT) calculations by incorporating the temperature effects on structural properties of the material. Using the electronic properties attained, the charge carrier scattering relaxation times were determined. The effect of interface between PbTe and SrTe on the charge carrier mobility was studied by finding out the relative alignment of energy bands at the semiconductor heterojunction. The crystal shape of the SrTe precipitates in the PbTe host matrix was evaluated from the interface energies using the Wulffman construction. We also attempted to develop a relation between the interface energies and electronic band alignment for different interface orientations. In this research, we incorporated the temperature effects on the structural properties of PbTe to get the temperature dependence of electronic properties like energy bandgap and effective masses of charge carriers. We used the values of bandgap and effective masses to determine the charge carrier scattering relaxation time at different temperatures which is used in evaluating the transport properties of thermoelectric materials like the Seebeck coefficient and electrical conductivity.","abstract_has_math":false,"creators":["Venkatapathi, Sarankumar"],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Mechanical Engineering","degree_department":"Mechanical Engineering","school":null,"contributors":[],"advisors":[],"committee_chairs":["Hin, Celine"],"committee_members":["Huxtable, Scott T.","von Spakovsky, Michael R."],"year":2013,"date_issued":"2013-08-14","date_published":"2013-08-14","updated_at":"2026-07-24T05:55:54Z","subjects":["First-principles calculations","charge carrier effective mass","scattering relaxation time","semiconductor band alignment"],"languages":[],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["vt_gsexam:1300"],"render_values":[{"text":"vt_gsexam:1300","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10919/51947","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.committeechair","label":"Committee Chair","values":["Hin, Celine"]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Huxtable, Scott T.","von Spakovsky, Michael R."]},{"key":"dc:contributor.department","label":"Department","values":["Mechanical Engineering"]},{"key":"dc:creator","label":"Author","values":["Venkatapathi, Sarankumar"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2015-04-30T06:00:29Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2015-04-30T06:00:29Z"]},{"key":"dc:date.issued","label":"Date","values":["2013-08-14"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Mechanical Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["First-principles calculations","charge carrier effective mass","scattering relaxation time","semiconductor band alignment"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["vt_gsexam:1300"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/51947"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["This study seeks to evaluate the temperature effects on the electronic properties of thermoelectric materials, using first principles Density Functional Theory (DFT) calculations by incorporating the temperature effects on structural properties of the material. Using the electronic properties attained, the charge carrier scattering relaxation times were determined. The effect of interface between PbTe and SrTe on the charge carrier mobility was studied by finding out the relative alignment of energy bands at the semiconductor heterojunction. The crystal shape of the SrTe precipitates in the PbTe host matrix was evaluated from the interface energies using the Wulffman construction. We also attempted to develop a relation between the interface energies and electronic band alignment for different interface orientations. In this research, we incorporated the temperature effects on the structural properties of PbTe to get the temperature dependence of electronic properties like energy bandgap and effective masses of charge carriers. We used the values of bandgap and effective masses to determine the charge carrier scattering relaxation time at different temperatures which is used in evaluating the transport properties of thermoelectric materials like the Seebeck coefficient and electrical conductivity."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["ETD"]},{"key":"dc:title","label":"Title","values":["Temperature effects on the electronic properties of lead telluride (PbTe) and the influence of nano-size precipitates on the performance of thermoelectric materials. (SrTe precipitates in PbTe bulk material)"]}]}],"canonical_facts":{"dc:contributor.committeechair":["Hin, Celine"],"dc:contributor.committeemember":["Huxtable, Scott T.","von Spakovsky, Michael R."],"dc:contributor.department":["Mechanical Engineering"],"dc:creator":["Venkatapathi, Sarankumar"],"dc:date.accessioned":["2015-04-30T06:00:29Z"],"dc:date.available":["2015-04-30T06:00:29Z"],"dc:date.issued":["2013-08-14"],"dc:description.abstract":["This study seeks to evaluate the temperature effects on the electronic properties of thermoelectric materials, using first principles Density Functional Theory (DFT) calculations by incorporating the temperature effects on structural properties of the material. Using the electronic properties attained, the charge carrier scattering relaxation times were determined. The effect of interface between PbTe and SrTe on the charge carrier mobility was studied by finding out the relative alignment of energy bands at the semiconductor heterojunction. The crystal shape of the SrTe precipitates in the PbTe host matrix was evaluated from the interface energies using the Wulffman construction. We also attempted to develop a relation between the interface energies and electronic band alignment for different interface orientations. In this research, we incorporated the temperature effects on the structural properties of PbTe to get the temperature dependence of electronic properties like energy bandgap and effective masses of charge carriers. 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