{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/78578"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/78578","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Modeling the Transport of Charges in Transition Metal Oxides using Small Polaron Theory","abstract":"M.S.","abstract_html":"M.S.","abstract_has_math":false,"creators":["LaPorte, Christine; 0000-0003-3737-6688"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Dupuis, Michel","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2018,"date_issued":"2018-10-26T02:55:51Z","date_published":"2018-10-26T02:55:51Z","updated_at":"2026-07-27T19:05:12Z","subjects":["chemical engineering"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/78578","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Dupuis, Michel","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["LaPorte, Christine; 0000-0003-3737-6688"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2018-10-26T02:55:51Z","2018","2018-08-08 17:14:55"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/78578"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["M.S.","Charge transport in semiconductor oxides bismuth vanadate (BVO), zirconium oxysulfide (ZOS) and zirconium dioxide (ZrO2) were successfully modeled using small polaron transport theory. We developed the software tool POLARONtool to create and manipulate small polarons within the crystal lattice. All calculations were performed in VASP using DFT, with an applied Hubbard parameter to overcome self-interaction errors. We identified that the electron localizes on the metal cation while the hole will localize on anion species. For ZOS, the hole will preferentially localize on the sulfur over the oxygen. All unique hopping pathways were identified using the Madelung energy and site potential of neighboring hopping sites. Using this method, two distinct oxygen types were identified in BVO and ZrO2. Hopping rates for each of the oxygen types were calculated. Electron and hole hopping rates of BVO correlated well to previous studies using Hybrid and experimental studies, with an electron mobility of 2.5x10-7 cm2 /Vs and a hole mobility of 5.7x10-8, 7.7x10-5 and 3.8x10-4 for hopping from type 1 to type 1, type 1 to type 2 and type 2 to type 1 respectively. ZOS mobility was 3.6x10-3 for electron hopping and 6.2x10 2 cm2/Vs for hole hopping. ZrO2 electron hopping was lower than in ZOS, with a hopping rate of ~3.9x10-5 cm2/Vs. Similarly, the hole mobility of ZrO2 was lower than ZOS. Hopping rates were analyzed for each of the oxygen types. Mobilities of 3.6x10-6, 1.0x10-13 5.1x10-6 and 8.0x10-7 were calculated for oxygen for type 1 to type 1, type 1 to type 2, type 2 to type 1, and type 2 to type 2 respectively. These results are promising for utilization of the small polaron model for charge transport within semi-conductor oxides."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Modeling the Transport of Charges in Transition Metal Oxides using Small Polaron Theory"]}]}],"canonical_facts":{"dc:contributor":["Dupuis, Michel","Chemical and Biological Engineering"],"dc:creator":["LaPorte, Christine; 0000-0003-3737-6688"],"dc:date":["2018-10-26T02:55:51Z","2018","2018-08-08 17:14:55"],"dc:description":["M.S.","Charge transport in semiconductor oxides bismuth vanadate (BVO), zirconium oxysulfide (ZOS) and zirconium dioxide (ZrO2) were successfully modeled using small polaron transport theory. We developed the software tool POLARONtool to create and manipulate small polarons within the crystal lattice. All calculations were performed in VASP using DFT, with an applied Hubbard parameter to overcome self-interaction errors. We identified that the electron localizes on the metal cation while the hole will localize on anion species. For ZOS, the hole will preferentially localize on the sulfur over the oxygen. All unique hopping pathways were identified using the Madelung energy and site potential of neighboring hopping sites. Using this method, two distinct oxygen types were identified in BVO and ZrO2. Hopping rates for each of the oxygen types were calculated. Electron and hole hopping rates of BVO correlated well to previous studies using Hybrid and experimental studies, with an electron mobility of 2.5x10-7 cm2 /Vs and a hole mobility of 5.7x10-8, 7.7x10-5 and 3.8x10-4 for hopping from type 1 to type 1, type 1 to type 2 and type 2 to type 1 respectively. ZOS mobility was 3.6x10-3 for electron hopping and 6.2x10 2 cm2/Vs for hole hopping. ZrO2 electron hopping was lower than in ZOS, with a hopping rate of ~3.9x10-5 cm2/Vs. Similarly, the hole mobility of ZrO2 was lower than ZOS. Hopping rates were analyzed for each of the oxygen types. Mobilities of 3.6x10-6, 1.0x10-13 5.1x10-6 and 8.0x10-7 were calculated for oxygen for type 1 to type 1, type 1 to type 2, type 2 to type 1, and type 2 to type 2 respectively. These results are promising for utilization of the small polaron model for charge transport within semi-conductor oxides."],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/78578"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering"],"dc:title":["Modeling the Transport of Charges in Transition Metal Oxides using Small Polaron Theory"],"dc:type":["Text","Thesis"]},"updated_at":"2026-07-27T19:05:12Z"}