First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer

First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer | 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 First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer Burcu Yilmaz, Ese Akpinar This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9383060/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 8 You are reading this latest preprint version Abstract We present the first systematic first-principles investigation of the structural, electronic, and thermoelectric transport properties of the pristine 1T-NiTe₂ monolayer, addressing a critical gap in the literature where experimental thermoelectric characterization of this material remains entirely absent. Using density functional theory combined with semi-classical Boltzmann transport theory, electronic structure calculations reveal a non-magnetic metallic ground state exhibiting Type-II Dirac semimetallic behavior, characterized by strongly tilted band crossings and significant Ni-3d/Te-5p orbital hybridization near the Fermi level. Unlike conventional semiconducting transition metal dichalcogenides that require extrinsic doping to achieve thermoelectric viability, pristine 1T-NiTe₂ possesses high electrical conductivity without external chemical modification, owing to its unique band topology. Evaluation of thermoelectric transport coefficients under the constant relaxation time approximation (CRTA) reveals pronounced spatial anisotropy. A dominant in-plane p-type Seebeck coefficient peak of ∼59 µV/K is identified at the intrinsic Fermi level, alongside a sharp out-of-plane n-type peak of ∼−80 µV/K located 0.11 eV above the Fermi level. By exploiting the cancellation of the relaxation time within the CRTA framework, we derive reliable purely electronic figures of merit (ZTe), which serve as upper-bound estimates of thermoelectric performance. The pristine monolayer achieves an in-plane ZTe of 0.14 at room temperature, while optimal chemical potential tuning enhances the out-of-plane ZTe to 0.26. These results establish the 1T-NiTe₂ monolayer as a promising candidate for next-generation planar thermoelectric nanodevices. Physical sciences/Materials science Physical sciences/Nanoscience and technology Physical sciences/Physics 1T-NiTe2 Thermoelectric properties Type-II Dirac semimetal Density functional theory Monolayer Boltzmann transport Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviewers agreed at journal 21 Apr, 2026 Reviewers agreed at journal 18 Apr, 2026 Reviewers agreed at journal 14 Apr, 2026 Reviewers invited by journal 14 Apr, 2026 Editor invited by journal 14 Apr, 2026 Editor assigned by journal 11 Apr, 2026 Submission checks completed at journal 11 Apr, 2026 First submitted to journal 10 Apr, 2026 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-9383060","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":626805419,"identity":"52690151-5da9-471b-80bf-464a038becba","order_by":0,"name":"Burcu Yilmaz","email":"","orcid":"","institution":"Isparta University of Applied Sciences","correspondingAuthor":false,"prefix":"","firstName":"Burcu","middleName":"","lastName":"Yilmaz","suffix":""},{"id":626805420,"identity":"926e6703-a1dc-4a2c-9d13-5141defd203e","order_by":1,"name":"Ese Akpinar","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABDklEQVRIiWNgGAWjYJACxgYGCSDFfOAAXIiHOC1sCQfgqoGEBAEtYGUGCAvwaeHnP3zw48wdFnn8s898PPhzh12+PfsBxgdv2xjqzBuwa5GckZYsufGMRLHEudwNh3nPJFv28CQwG85tY5CQOYBdi8ENHgPJh20SiQ1neDccZmxjNuBhSGCT5gVqweUy+/PnP/8EaZl/hufBwZ9t9QY8/A/Yf+PTYsCQwya5EahlwxkehgO8bYcNeCQS2JjxaZG4kWZmOfOMROLGM2wGQL8cN+C58bBZcs45CckZuEKs//Djm7076hLnnWF+/PHnjmoD9v7kgx/elNnwExMxMAaYxKsBQ8soGAWjYBSMAlQAAK0NWm83okpQAAAAAElFTkSuQmCC","orcid":"","institution":"Isparta University of Applied Sciences","correspondingAuthor":true,"prefix":"","firstName":"Ese","middleName":"","lastName":"Akpinar","suffix":""}],"badges":[],"createdAt":"2026-04-10 21:08:37","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-9383060/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9383060/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":107705778,"identity":"3a9f4890-26e5-45ef-bbbd-07ff4c7a3043","added_by":"auto","created_at":"2026-04-24 09:15:14","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1625898,"visible":true,"origin":"","legend":"","description":"","filename":"scientificreports.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9383060/v1_covered_ac83d4a4-ce85-4c9a-808f-f03453b71252.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"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":"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":"1T-NiTe2, Thermoelectric properties, Type-II Dirac semimetal, Density functional theory, Monolayer, Boltzmann transport","lastPublishedDoi":"10.21203/rs.3.rs-9383060/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9383060/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"We present the first systematic first-principles investigation of the structural, electronic, and thermoelectric transport properties of the pristine 1T-NiTe₂ monolayer, addressing a critical gap in the literature where experimental thermoelectric characterization of this material remains entirely absent. Using density functional theory combined with semi-classical Boltzmann transport theory, electronic structure calculations reveal a non-magnetic metallic ground state exhibiting Type-II Dirac semimetallic behavior, characterized by strongly tilted band crossings and significant Ni-3d/Te-5p orbital hybridization near the Fermi level. Unlike conventional semiconducting transition metal dichalcogenides that require extrinsic doping to achieve thermoelectric viability, pristine 1T-NiTe₂ possesses high electrical conductivity without external chemical modification, owing to its unique band topology. Evaluation of thermoelectric transport coefficients under the constant relaxation time approximation (CRTA) reveals pronounced spatial anisotropy. A dominant in-plane p-type Seebeck coefficient peak of ∼59 µV/K is identified at the intrinsic Fermi level, alongside a sharp out-of-plane n-type peak of ∼−80 µV/K located 0.11 eV above the Fermi level. By exploiting the cancellation of the relaxation time within the CRTA framework, we derive reliable purely electronic figures of merit (ZTe), which serve as upper-bound estimates of thermoelectric performance. The pristine monolayer achieves an in-plane ZTe of 0.14 at room temperature, while optimal chemical potential tuning enhances the out-of-plane ZTe to 0.26. 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