Structural Stability, Electro-Optical Modulation and Photocatalytic Response of NaTaO 3 Cubic Perovskite Under Non-Ambient Conditions

Structural Stability, Electro-Optical Modulation and Photocatalytic Response of NaTaO 3 Cubic Perovskite Under Non-Ambient Conditions | 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 Research Article Structural Stability, Electro-Optical Modulation and Photocatalytic Response of NaTaO 3 Cubic Perovskite Under Non-Ambient Conditions Muhammad Rizwan, Yahya Sandali, Zahid Usman, Tania Hashmi, Muhammad Farman, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4930991/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract NaTaO 3 , being stable cubic perovskite material, offers excellent structural stability, electronic and optical properties and is a potential candidate for photocatalysis. Particularly, it is important to investigate its structural stability and photocatalysis response under extreme pressure. The electronic band structure of NaTaO 3 is indirect in nature and its band gap increases under pressure, while preserving its topology. DOS of this material demonstrated hybridization among different states and relative shifting of filled valence state to lower energies, making it more stable under pressure. An inclusive study of elastic parameters reveals that NaTaO 3 possesses anisotropic mechanical characteristics, and its brittle nature changes to ductile with pressure. Poisson’s ratio lying between 0.23 and 0.32 suggested an ionic and metallic mix inter-atomic bonding. Optical properties shifted toward ultraviolet region, due to widening of electronic band gap. More positive VB potential, as a function of pressure, demonstrated increasing oxidizing capability of NaTaO 3 , essential to generate hydrogen energy. Shifting of its band gap in UV region suggests this material as a potential candidate for high power optoelectronic devices. DFT Perovskite photocatalyst Optoelectronic properties Water splitting Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted 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. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-4930991","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":351163071,"identity":"6b18c8ed-4946-4404-bd27-36da8e39fbcc","order_by":0,"name":"Muhammad Rizwan","email":"","orcid":"","institution":"University of the Punjab","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"","lastName":"Rizwan","suffix":""},{"id":351163075,"identity":"8fef4cb3-b5d9-4b85-9e0d-4c5b74461d71","order_by":1,"name":"Yahya Sandali","email":"","orcid":"","institution":"University of Jeddah","correspondingAuthor":false,"prefix":"","firstName":"Yahya","middleName":"","lastName":"Sandali","suffix":""},{"id":351163076,"identity":"f16aace4-96e4-49b5-ae91-1dfae0823943","order_by":2,"name":"Zahid Usman","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA70lEQVRIiWNgGAWjYFACHoYDPBAW4wMwdQDIaiBSC7MB0VoYoFrYJIjSIt9+9uCBNwyH7XXbzx6r5qlgkOO7kcD2cAYeLYw9eQkH5zAcTtx2Ji/tNs8ZBmPJGwnshhvwaGFmyDE4zMNwOMHsQI7Zbd42hsQNQFskH+DRwsb/BqzF3uz8G7Ni3n8M9QS18EhAbGHcdiPHjJm3gSHBAKQFn8MkJN4YHJxjkJ647cYbY8k5xyQMZ5552G6Iz/vy/TnGH95UWAMdlmP44U2NjTzf8eRjD3vwaIEAA4StQMzYRlADBmAjXcsoGAWjYBQMZwAAZcVPCKqpSGkAAAAASUVORK5CYII=","orcid":"","institution":"University of Education","correspondingAuthor":true,"prefix":"","firstName":"Zahid","middleName":"","lastName":"Usman","suffix":""},{"id":351163077,"identity":"3b50cade-f3da-46e0-af8d-b2820fd5e310","order_by":3,"name":"Tania Hashmi","email":"","orcid":"","institution":"University of the Punjab","correspondingAuthor":false,"prefix":"","firstName":"Tania","middleName":"","lastName":"Hashmi","suffix":""},{"id":351163078,"identity":"abb2dcbf-23c9-456d-8b49-575b240d5625","order_by":4,"name":"Muhammad Farman","email":"","orcid":"","institution":"Near East University","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"","lastName":"Farman","suffix":""},{"id":351163079,"identity":"e9f84676-baea-4a87-9c9e-426f8ca43a56","order_by":5,"name":"Muhammad Abaid Ullah","email":"","orcid":"","institution":"University of the Okara","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"Abaid","lastName":"Ullah","suffix":""}],"badges":[],"createdAt":"2024-08-17 18:59:18","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4930991/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4930991/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":70585240,"identity":"16bcd834-d764-4f37-95c2-4da619df5a22","added_by":"auto","created_at":"2024-12-04 15:47:19","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1587940,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4930991/v1_covered_041c207c-b548-4a72-99dd-1960025a8550.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Structural Stability, Electro-Optical Modulation and Photocatalytic Response of NaTaO 3 Cubic Perovskite Under Non-Ambient Conditions","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"DFT, Perovskite photocatalyst, Optoelectronic properties, Water splitting","lastPublishedDoi":"10.21203/rs.3.rs-4930991/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4930991/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eNaTaO\u003csub\u003e3\u003c/sub\u003e, being stable cubic perovskite material, offers excellent structural stability, electronic and optical properties and is a potential candidate for photocatalysis. Particularly, it is important to investigate its structural stability and photocatalysis response under extreme pressure. The electronic band structure of NaTaO\u003csub\u003e3\u003c/sub\u003e is indirect in nature and its band gap increases under pressure, while preserving its topology. DOS of this material demonstrated hybridization among different states and relative shifting of filled valence state to lower energies, making it more stable under pressure. An inclusive study of elastic parameters reveals that NaTaO\u003csub\u003e3\u003c/sub\u003e possesses anisotropic mechanical characteristics, and its brittle nature changes to ductile with pressure. Poisson\u0026rsquo;s ratio lying between 0.23 and 0.32 suggested an ionic and metallic mix inter-atomic bonding. Optical properties shifted toward ultraviolet region, due to widening of electronic band gap. 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