Orbital characteristics and Oscillator strength in bulk, bilayer, and monolayer MoS2: A comparison study

Orbital characteristics and Oscillator strength in bulk, bilayer, and monolayer MoS2: A comparison study | 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 Orbital characteristics and Oscillator strength in bulk, bilayer, and monolayer MoS 2 : A comparison study Masoume Mansouri, Abdol-Mohammad Ghalambor Dezfuli, Hamdollah Salehi This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3953075/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 In this article, the orbital characters and the oscillator strength of MoS 2 in the bulk, monolayer, and bilayer structures have been studied and compared. The orbital characters are key parameters in determining the distribution and specifications of electrons in materials. The oscillator strength is also a quantity that represents the probability of electric dipole transitions. Here, the calculations of these parameters have been performed using the pseudopotential method based on density functional theory with generalized gradient approximation. For the bilayer structure, the calculations are based on the van der Waals corrected DFT. Using the results of the partial density of states obtained from the density functional theory, the orbital characters of all three structures are extracted. In addition, the oscillator strength has been derived from the matrix elements of the momentum operator using the first principles method. The results of orbital character and oscillator strength for bilayer and bulk are similar and completely different from those of the monolayer. Such similarities in orbital character and oscillator strength for the bulk and bilayer could be related to the fact that they belong to the point groups with the same symmetry characteristics. Accordingly, the difference in orbital character and oscillator strength of the monolayer MoS 2 could be because the monolayer has a point group with different symmetry characteristics. Both bulk and bilayer structures belong to the D 6h and D 3d points groups with inversion center symmetry called centrosymmetric, and the monolayer belongs to the D 3h points group without the inversion symmetry, named noncentrosymmetric. Density functional theory Dielectric function Optical property Orbital character Oscillator strength MoS2 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-3953075","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":272651905,"identity":"4f6c166c-f8c8-4c2b-9391-8e2786c7f3cf","order_by":0,"name":"Masoume Mansouri","email":"","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Masoume","middleName":"","lastName":"Mansouri","suffix":""},{"id":272651906,"identity":"010c4342-2cfa-4e0d-abb1-7742f1bac784","order_by":1,"name":"Abdol-Mohammad Ghalambor Dezfuli","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA60lEQVRIiWNgGAWjYHACNgaGAgYGAwYGxgcwoQOEtRiAEbMByVrYJIhyFX8D+7UHPwzsos3Ze59V/qg5zMDffoDxcAUeLRIHeMoNewySc3f2HDe7zXPsMIPEmQSGg2fwWXOAJ02Cx4A5d8ONNLbbjA2HGRhuMDAcbMCjQx6oRfKPQT1YS+FPoBZ5QloMDrAfk+YxOAzWwsAL1GJASIvhYR42aRmD40C/HGOW5jmWzmN4JrEBrxa54+3PJN9UVOduZ29j/PijxlpO7vjhwx/xaWFg5jFA4fMAUwFeDUDA/oCAglEwCkbBKBjxAADoU0yFmcQ/aAAAAABJRU5ErkJggg==","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Abdol-Mohammad","middleName":"Ghalambor","lastName":"Dezfuli","suffix":""},{"id":272651907,"identity":"ba6379b8-8819-45e1-a455-0227fef91a89","order_by":2,"name":"Hamdollah Salehi","email":"","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Hamdollah","middleName":"","lastName":"Salehi","suffix":""}],"badges":[],"createdAt":"2024-02-13 08:31:25","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3953075/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3953075/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":52667793,"identity":"49b23ec4-2453-4f78-bff3-75e19d850029","added_by":"auto","created_at":"2024-03-14 09:21:32","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":623468,"visible":true,"origin":"","legend":"","description":"","filename":"BBMPaperAPBLOP.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3953075/v1_covered_2df9a6c8-a7af-4d7a-b052-3127b5838604.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eOrbital characteristics and Oscillator strength in bulk, bilayer, and monolayer MoS\u003csub\u003e2\u003c/sub\u003e: A comparison study\u003c/p\u003e","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":"Density functional theory, Dielectric function, Optical property, Orbital character, Oscillator strength, MoS2","lastPublishedDoi":"10.21203/rs.3.rs-3953075/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3953075/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this article, the orbital characters and the oscillator strength of MoS\u003csub\u003e2\u003c/sub\u003e in the bulk, monolayer, and bilayer structures have been studied and compared. 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