Density functional theory study for the influence of non-metals doping on the structural, electrical, optical, and photocatalytic properties of rutile TiO2

Density functional theory study for the influence of non-metals doping on the structural, electrical, optical, and photocatalytic properties of rutile TiO2 | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Density functional theory study for the influence of non-metals doping on the structural, electrical, optical, and photocatalytic properties of rutile TiO2 Fikadu Takele Geldasa, Mesfin Abayneh Kebede, Fekadu Gashaw Hone, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4853382/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 27 Jan, 2025 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract In this study, the influence of non-metals (C, F, N, and S) doping on the structural, electronic, and optical properties of rutile TiO 2 is investigated by introducing Hubbard correction (U) to the density functional theory (DFT) by adopting the Quantum ESPRESSO code. Rutile TiO 2 is a promising material with potential applications in environmental remediation and renewable energy production, such as solar energy and fuels. However, its large bandgap limits these applications to UV-light regions only. In this work, a single atom of each dopant was replaced at oxygen atom sites to shift the absorption edge of rutile TiO 2 toward visible light. From the computed band structures, the obtained bandgap of pure rutile TiO 2 is 3.03 eV, which agrees well with the experimental value. Except for F-doped TiO 2 , the bandgap of other doped materials showed a redshift. The imaginary part of dielectric function peaks indicates that the absorption edges in C, N, and S-doped TiO 2 are shifted toward the visible region. The shift in absorption coefficient to the highest wavelength in C, N, and S-doped TiO 2 reveals the suitability of these materials for photocatalysis applications. The increase in refractive index after doping indicates the existence of excess charges that attenuate the transverse of light in materials. Moreover, this work is extremely important for experimentalists in order to guide them in understanding the effects of non-metal doping on the properties of rutile TiO 2 for photocatalysis applications. Physical sciences/Materials science Physical sciences/Physics Rutile TiO2 Optical properties Photocatalysis doping visible light Band structures Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 27 Jan, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 17 Sep, 2024 Reviews received at journal 15 Sep, 2024 Reviews received at journal 09 Sep, 2024 Reviewers agreed at journal 06 Sep, 2024 Reviewers agreed at journal 02 Sep, 2024 Reviewers invited by journal 21 Aug, 2024 Editor assigned by journal 21 Aug, 2024 Editor invited by journal 18 Aug, 2024 Submission checks completed at journal 14 Aug, 2024 First submitted to journal 03 Aug, 2024 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4853382","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":351417371,"identity":"a46de3e3-1c74-4c1c-a658-bed8863d6009","order_by":0,"name":"Fikadu Takele Geldasa","email":"data:image/png;base64,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","orcid":"","institution":"Oda Bultum University","correspondingAuthor":true,"prefix":"","firstName":"Fikadu","middleName":"Takele","lastName":"Geldasa","suffix":""},{"id":351417372,"identity":"433a72a8-4547-4c6f-ae7f-db5c1e01d103","order_by":1,"name":"Mesfin Abayneh Kebede","email":"","orcid":"","institution":"University of South Africa","correspondingAuthor":false,"prefix":"","firstName":"Mesfin","middleName":"Abayneh","lastName":"Kebede","suffix":""},{"id":351417373,"identity":"719f5bf3-b3bf-4d6b-8de8-062e6d5d41af","order_by":2,"name":"Fekadu Gashaw Hone","email":"","orcid":"","institution":"Addis Ababa University","correspondingAuthor":false,"prefix":"","firstName":"Fekadu","middleName":"Gashaw","lastName":"Hone","suffix":""},{"id":351417374,"identity":"2132c8c8-487d-4dc5-b658-6a5a2560d10e","order_by":3,"name":"Edosa Tasisa Jira","email":"","orcid":"","institution":"Wolkite University","correspondingAuthor":false,"prefix":"","firstName":"Edosa","middleName":"Tasisa","lastName":"Jira","suffix":""}],"badges":[],"createdAt":"2024-08-03 12:44:17","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4853382/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4853382/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-024-84316-0","type":"published","date":"2025-01-27T15:58:08+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":75351369,"identity":"d53d5f53-a4c5-4155-98b5-469130289f7b","added_by":"auto","created_at":"2025-02-03 16:10:14","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1141108,"visible":true,"origin":"","legend":"","description":"","filename":"TiO2energy.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4853382/v1_covered_92c15d56-db42-4926-b260-06c7095928a8.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Density functional theory study for the influence of non-metals doping on the structural, electrical, optical, and photocatalytic properties of rutile TiO2","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Rutile TiO2, Optical properties, Photocatalysis, doping, visible light, Band structures","lastPublishedDoi":"10.21203/rs.3.rs-4853382/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4853382/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this study, the influence of non-metals (C, F, N, and S) doping on the structural, electronic, and optical properties of rutile TiO\u003csub\u003e2\u003c/sub\u003e is investigated by introducing Hubbard correction (U) to the density functional theory (DFT) by adopting the Quantum ESPRESSO code. Rutile TiO\u003csub\u003e2\u003c/sub\u003e is a promising material with potential applications in environmental remediation and renewable energy production, such as solar energy and fuels. However, its large bandgap limits these applications to UV-light regions only. In this work, a single atom of each dopant was replaced at oxygen atom sites to shift the absorption edge of rutile TiO\u003csub\u003e2\u003c/sub\u003e toward visible light. From the computed band structures, the obtained bandgap of pure rutile TiO\u003csub\u003e2\u003c/sub\u003e is 3.03 eV, which agrees well with the experimental value. Except for F-doped TiO\u003csub\u003e2\u003c/sub\u003e, the bandgap of other doped materials showed a redshift. The imaginary part of dielectric function peaks indicates that the absorption edges in C, N, and S-doped TiO\u003csub\u003e2\u003c/sub\u003e are shifted toward the visible region. 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