{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/86819"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/86819","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"High-Performance Computing and Data Science in Materials for Renewable Energy Science","abstract":"Ph.D.","abstract_html":"Ph.D.","abstract_has_math":false,"creators":["Behara, Pavan Kumar; 0000-0001-6583-2148"],"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","Computational and Data Enabled Sciences"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2025,"date_issued":"2025-02-25T23:23:06Z","date_published":"2025-02-25T23:23:06Z","updated_at":"2026-07-27T19:05:37Z","subjects":["computational chemistry","statistical physics","condensed matter physics"],"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/10477/86819","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Dupuis, Michel","Computational and Data Enabled Sciences"]},{"key":"dc:creator","label":"Author","values":["Behara, Pavan Kumar; 0000-0001-6583-2148"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2025-02-25T23:23:06Z","2020","2020-07-27 11:08:59"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["computational chemistry","statistical physics","condensed matter physics"]}]},{"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/10477/86819"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Ph.D.","Solar energy conversion to fuels via photo-electro-catalysis or to electricity via photovoltaics involves charge carriers (electrons and holes) that diffuse through the light harvesting material. Materials based on inexpensive and abundant transition metals are potentially great absorbers of solar light in the visible range. However, the main bottleneck to efficiency is slow charge carrier transport in these materials, a deficiency whose understanding and remediation requires atomistic level investigations. My research work is focused on the determination of carrier mobility in photo-active transition metal-based semiconductors and about finding correlations with their chemical compositions and structures. This work involves developing novel tools and approaches to characterize charge transfer in periodic crystalline systems...","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["High-Performance Computing and Data Science in Materials for Renewable Energy Science"]}]}],"canonical_facts":{"dc:contributor":["Dupuis, Michel","Computational and Data Enabled Sciences"],"dc:creator":["Behara, Pavan Kumar; 0000-0001-6583-2148"],"dc:date":["2025-02-25T23:23:06Z","2020","2020-07-27 11:08:59"],"dc:description":["Ph.D.","Solar energy conversion to fuels via photo-electro-catalysis or to electricity via photovoltaics involves charge carriers (electrons and holes) that diffuse through the light harvesting material. Materials based on inexpensive and abundant transition metals are potentially great absorbers of solar light in the visible range. However, the main bottleneck to efficiency is slow charge carrier transport in these materials, a deficiency whose understanding and remediation requires atomistic level investigations. My research work is focused on the determination of carrier mobility in photo-active transition metal-based semiconductors and about finding correlations with their chemical compositions and structures. This work involves developing novel tools and approaches to characterize charge transfer in periodic crystalline systems...","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/86819"],"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":["computational chemistry","statistical physics","condensed matter physics"],"dc:title":["High-Performance Computing and Data Science in Materials for Renewable Energy Science"],"dc:type":["Text","Dissertation"]},"updated_at":"2026-07-27T19:05:37Z"}