{"id":{"repo_id":"mississippi","oai_identifier":"oai:egrove.olemiss.edu:etd-2070"},"canonical_url":"https://search.dev.ndltd.org/etd/mississippi/oai:egrove.olemiss.edu:etd-2070","repository":{"repo_id":"mississippi","name":"University of Mississippi","base_url":"https://egrove.olemiss.edu/do/oai/"},"display":{"title":"Band Gap Engineering Of Titania Systems Purposed For Photocatalytic Activity","abstract":"Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (tio2) has been found to exhibit a band gap nearing 3.2 ev. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-n, nb-n, v-n, cr-n, mo-n, and w-n substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.","abstract_html":"Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (tio2) has been found to exhibit a band gap nearing 3.2 ev. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-n, nb-n, v-n, cr-n, mo-n, and w-n substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.","abstract_has_math":false,"creators":["Thurston, Cameron Robert"],"institution":null,"degree_name":"M.S. in Engineering Science","degree_level":"Thesis","degree_discipline":"Mechanical Engineering","degree_department":null,"school":null,"contributors":["Amrita Mishra","Tejas Pandya"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2017,"date_issued":"2017-01-01T08:00:00Z","date_published":"2017-01-01T08:00:00Z","updated_at":"2026-07-24T03:06:14Z","subjects":["Band-Gap","Castep","Dft","Doping","Engineering","Titania","Materials Science and Engineering"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://egrove.olemiss.edu/etd/1071","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Amrita Mishra","Tejas Pandya"]},{"key":"dc:creator","label":"Author","values":["Thurston, Cameron Robert"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2019-06-20T07:00:00Z"]},{"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. in Engineering Science"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Band-Gap","Castep","Dft","Doping","Engineering","Titania","Materials Science and Engineering"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://egrove.olemiss.edu/etd/1071"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (tio2) has been found to exhibit a band gap nearing 3.2 ev. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-n, nb-n, v-n, cr-n, mo-n, and w-n substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems."]},{"key":"dc:title","label":"Title","values":["Band Gap Engineering Of Titania Systems Purposed For Photocatalytic Activity"]}]}],"canonical_facts":{"dc:contributor":["Amrita Mishra","Tejas Pandya"],"dc:creator":["Thurston, Cameron Robert"],"dc:date.available":["2019-06-20T07:00:00Z"],"dc:description.abstract":["Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (tio2) has been found to exhibit a band gap nearing 3.2 ev. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-n, nb-n, v-n, cr-n, mo-n, and w-n substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems."],"dc:identifier":["https://egrove.olemiss.edu/etd/1071"],"dc:subject":["Band-Gap","Castep","Dft","Doping","Engineering","Titania","Materials Science and Engineering"],"dc:title":["Band Gap Engineering Of Titania Systems Purposed For Photocatalytic Activity"],"thesis:degree_discipline":["Mechanical Engineering"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S. in Engineering Science"]},"updated_at":"2026-07-24T03:06:14Z"}