Investigation of Electrical, Structural and Optical Properties Zirconium disulfide (ZrS2) and Zirconium Selenium Sulfide (ZrSeS) using DFT and DFT + U

Investigation of Electrical, Structural and Optical Properties Zirconium disulfide (ZrS2) and Zirconium Selenium Sulfide (ZrSeS) using DFT and DFT + U | 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 Investigation of Electrical, Structural and Optical Properties Zirconium disulfide (ZrS2) and Zirconium Selenium Sulfide (ZrSeS) using DFT and DFT + U Teshome Gerbaba Edossa This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6789085/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 The electronic, structural, and optical properties of layered transition metal dichalcogenides, Zirconium disulfide (ZrS 2 ) and Zirconium Selenium Sulfide (ZrSeS), with trigonal structures, were comprehensively investigated using density functional theory (DFT). Calculations employed various approximations including the LDA, GGA, PBE + U, and PBE0, within the Quantum-ESPRESSO framework. Rigorous convergence tests were conducted to ensure computational accuracy for both materials. The calculated equilibrium lattice constants for both ZrS 2 and ZrSeS demonstrate good agreement with existing experimental data, validating the chosen computational methods. Analysis of electronic properties revealed that LDA and GGA significantly underestimate the band gap values for both compounds. In contrast, the PBE0 and the PBE + U approach yielded band gap values that are consistent with experimental results for ZrS 2 and ZrSeS. The observed differences in band gaps are attributed to the distinct chemical and physical properties of sulfur and selenium. Furthermore, the optical properties, including the absorption spectrum, complex dielectric function, refractive index, and static and dynamic polarizability of both ZrS 2 and ZrSeS in the trigonal phase were thoroughly studied. Key energy levels corresponding to significant electronic transitions and their intensities were identified. The study also explored anisotropic behavior the materials. Zirconium disulfide Zirconium selenium sulfide DFT equilibrium lattice constant Electronic properties optical properties 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. 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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-6789085","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":477858684,"identity":"5568e366-060e-4957-9678-c9ea3b7693fe","order_by":0,"name":"Teshome Gerbaba Edossa","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA5klEQVRIiWNgGAWjYHACNhCRwMbefABIS8gQVM8D08LHcywBpIWHeC1yEjkGUAECwJ69/dnDLxX38tgkcj6/ulFjwcPAfvjoBry28JwxN5Y5U1zMxvN2m3XOMaDDeNLSbuDVIpHDJi3ZlpDYxp67zTiHDahFgscMvxb558+kJf8BtTDkPDPO+UeMFgkGM8mPDUAtHDnMj3PbiNFyJsdMmuFYAtAvx8yYc/skeNgI+YW9/fgzyR81CXny7c2PP+d8q5PjZz98DK8WEGCGxgWbBJgkpBwEGH9AtX4gRvUoGAWjYBSMPAAAeRVDKildeAQAAAAASUVORK5CYII=","orcid":"","institution":"","correspondingAuthor":true,"prefix":"","firstName":"Teshome","middleName":"Gerbaba","lastName":"Edossa","suffix":""}],"badges":[],"createdAt":"2025-05-31 06:38:14","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6789085/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6789085/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":89772416,"identity":"9c0b5f15-559a-4e7c-95a4-b7751103f58e","added_by":"auto","created_at":"2025-08-24 18:01:28","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1210595,"visible":true,"origin":"","legend":"","description":"","filename":"Journ6.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6789085/v1_covered_6bf61832-6ac8-48f6-81a4-cd5b1bd9738e.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Investigation of Electrical, Structural and Optical Properties Zirconium disulfide (ZrS2) and Zirconium Selenium Sulfide (ZrSeS) using DFT and DFT + U","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":"Zirconium disulfide, Zirconium selenium sulfide, DFT, equilibrium lattice constant, Electronic properties, optical properties","lastPublishedDoi":"10.21203/rs.3.rs-6789085/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6789085/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe electronic, structural, and optical properties of layered transition metal dichalcogenides, Zirconium disulfide (ZrS\u003csub\u003e2\u003c/sub\u003e) and Zirconium Selenium Sulfide (ZrSeS), with trigonal structures, were comprehensively investigated using density functional theory (DFT). 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