{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/117835"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/117835","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Investigation of thermoelectric properties of orthorhombic and rock salt SnS and SnSe from first-principles calculation","abstract":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms","abstract_html":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms","abstract_has_math":false,"creators":["Bipasha, Ferdaushi Alam"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Mechanical Engineering","degree_department":null,"school":null,"contributors":["Ertekin, Elif"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2022,"date_issued":"2022-12","date_published":"2022-12","updated_at":"2026-07-22T22:24:56Z","subjects":["Thermoelectrics","First-principles","Semiconductors."],"languages":["en","eng"],"rights":["Copyright 2022 Ferdaushi Bipasha"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/2142/117835","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Ertekin, Elif"]},{"key":"dc:creator","label":"Author","values":["Bipasha, Ferdaushi Alam"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2022-12","2022-12-06"]},{"key":"dc:type","label":"Dc Type","values":["text","Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Mechanical Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Thermoelectrics","First-principles","Semiconductors."]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en","eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2022 Ferdaushi Bipasha"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://hdl.handle.net/2142/117835"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms","The student, Ferdaushi Bipasha, accepted the attached license on 2022-12-05 at 16:54.","The student, Ferdaushi Bipasha, submitted this Thesis for approval on 2022-12-05 at 17:15.","This Thesis was approved for publication on 2022-12-06 at 11:52.","DSpace SAF Submission Ingestion Package generated from Vireo submission #18754 on 2023-04-12 at 07:38:48","Thermoelectric (TE) materials offer direct conversion between thermal and electrical energy and vice versa, which can improve energy efficiency by waste heat recovery and solid-state cooling. Binary Sn chalcogenides, e.g., SnS and SnSe in the orthorhombic phase, have attracted the attention of the thermoelectric community for promising thermoelectric properties. Experimental reports show that SnS and SnSe can form rock salt phases under certain conditions and recent computational studies predict high band degeneracy in the rock salt phase compared to the orthorhombic phase. However, there have been few studies to understand the achievable thermoelectric potential in the rock salt phase, and the comparison of maximum TE potential between both phases is missing. Therefore, in this study, we have applied first-principles modeling of the orthorhombic and rock salt phases of SnS and SnSe to predict the achievable figure of merit zT. Our analysis indicates that there is still an opportunity to improve p-type and n-type zT in SnS, and n-type zT in SnSe in the orthorhombic phase. For the rock salt phase, we predict that SnS might have higher zT than the orthorhombic phase, and comparable zT might be achieved for rock salt SnSe for both p-type and n-type cases. These results motivate continuing analysis of achievable dopability in orthorhombic and rock salt Sn binaries by performing defect calculations to understand the limits of dopability and achievable zT."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Investigation of thermoelectric properties of orthorhombic and rock salt SnS and SnSe from first-principles calculation"]}]}],"canonical_facts":{"dc:contributor":["Ertekin, Elif"],"dc:creator":["Bipasha, Ferdaushi Alam"],"dc:date":["2022-12","2022-12-06"],"dc:description":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms","The student, Ferdaushi Bipasha, accepted the attached license on 2022-12-05 at 16:54.","The student, Ferdaushi Bipasha, submitted this Thesis for approval on 2022-12-05 at 17:15.","This Thesis was approved for publication on 2022-12-06 at 11:52.","DSpace SAF Submission Ingestion Package generated from Vireo submission #18754 on 2023-04-12 at 07:38:48","Thermoelectric (TE) materials offer direct conversion between thermal and electrical energy and vice versa, which can improve energy efficiency by waste heat recovery and solid-state cooling. Binary Sn chalcogenides, e.g., SnS and SnSe in the orthorhombic phase, have attracted the attention of the thermoelectric community for promising thermoelectric properties. Experimental reports show that SnS and SnSe can form rock salt phases under certain conditions and recent computational studies predict high band degeneracy in the rock salt phase compared to the orthorhombic phase. However, there have been few studies to understand the achievable thermoelectric potential in the rock salt phase, and the comparison of maximum TE potential between both phases is missing. Therefore, in this study, we have applied first-principles modeling of the orthorhombic and rock salt phases of SnS and SnSe to predict the achievable figure of merit zT. Our analysis indicates that there is still an opportunity to improve p-type and n-type zT in SnS, and n-type zT in SnSe in the orthorhombic phase. For the rock salt phase, we predict that SnS might have higher zT than the orthorhombic phase, and comparable zT might be achieved for rock salt SnSe for both p-type and n-type cases. These results motivate continuing analysis of achievable dopability in orthorhombic and rock salt Sn binaries by performing defect calculations to understand the limits of dopability and achievable zT."],"dc:format":["application/pdf"],"dc:identifier":["https://hdl.handle.net/2142/117835"],"dc:language":["en","eng"],"dc:rights":["Copyright 2022 Ferdaushi Bipasha"],"dc:subject":["Thermoelectrics","First-principles","Semiconductors."],"dc:title":["Investigation of thermoelectric properties of orthorhombic and rock salt SnS and SnSe from first-principles calculation"],"dc:type":["text","Thesis"],"thesis:degree_discipline":["Mechanical Engineering"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:56Z"}