Theoretical study of quantum capacitance, mechanical and electronic properties of transition metal nitrides VN, TiN and NbN for supercapacitor applications

Theoretical study of quantum capacitance, mechanical and electronic properties of transition metal nitrides VN, TiN and NbN for supercapacitor applications | 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 Theoretical study of quantum capacitance, mechanical and electronic properties of transition metal nitrides VN, TiN and NbN for supercapacitor applications Vandna Rathor, Archana Mishra, Vivek Yadav, ANAR SINGH This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5636387/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 14 Jun, 2025 Read the published version in Monatshefte für Chemie - Chemical Monthly → Version 1 posted 6 You are reading this latest preprint version Abstract We present the mechanical and electronic properties of the transition metal nitrides (TMNs) VN, TiN, and NbN using density functional theory calculations. These nitrides are thermodynamically stable in the cubic phase with \(\:Fm\stackrel{-}{3}m\) space group symmetry. The elastic constants calculated by applying various volume-conserving strains reveal that NbN and VN are ductile, whereas TiN is brittle and exhibits good mechanical stability. The electronic band structures, density of states (DOS), and partial density of states (PDOS) are calculated to investigate the electronic behaviour of these TMNs. The electronic band structures indicate the metallic behaviour of these TMNs. The partial density of states (PDOS) reveals hybridization between d-orbitals of transition metal and p-orbitals of nitrogen. Further, the quantum capacitance (C Q ) values are calculated from the total density of states at various operating voltages. We find that VN exhibits the maximum C Q = 2588 F/g at the Fermi level and reaches 5135 F/g at + 0.6 V operating voltage. Supercapacitors Transition Metal Nitrides Quantum Capacitance Density Functional Theory Full Text Cite Share Download PDF Status: Published Journal Publication published 14 Jun, 2025 Read the published version in Monatshefte für Chemie - Chemical Monthly → Version 1 posted Reviewers agreed at journal 14 Apr, 2025 Reviewers invited by journal 09 Apr, 2025 Editor assigned by journal 27 Mar, 2025 First submitted to journal 26 Mar, 2025 Editorial decision: Accept as is 02 Mar, 2025 Editorial decision: Minor Revision Needed 02 Mar, 2025 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-5636387","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":440432255,"identity":"268cf09b-5284-4e7d-adcc-37e054cfe3aa","order_by":0,"name":"Vandna Rathor","email":"","orcid":"","institution":"University of Lucknow Faculty of Science","correspondingAuthor":false,"prefix":"","firstName":"Vandna","middleName":"","lastName":"Rathor","suffix":""},{"id":440432256,"identity":"bdf83678-6729-4132-a5cf-e383300529bd","order_by":1,"name":"Archana Mishra","email":"","orcid":"","institution":"University of Lucknow Faculty of Science","correspondingAuthor":false,"prefix":"","firstName":"Archana","middleName":"","lastName":"Mishra","suffix":""},{"id":440432257,"identity":"d81f10b9-ac14-4fb0-8d15-f96bdedc04da","order_by":2,"name":"Vivek Yadav","email":"","orcid":"","institution":"University of Lucknow Faculty of Science","correspondingAuthor":false,"prefix":"","firstName":"Vivek","middleName":"","lastName":"Yadav","suffix":""},{"id":440432258,"identity":"ef0a6c3b-34d6-4de3-b6d3-eb3c75e73f76","order_by":3,"name":"ANAR SINGH","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA30lEQVRIiWNgGAWjYDACZjACAvYGIGFgQYoWngMgLRJEWwQEEglgkrBy+Xbew68Lau7Im898fnXDjwIJBv727gS8WgwO86VZzzj2zHDO7Zyymz1Ah0mcObsBvxZmHjNjHrbDjDOkc9Ju8AC1GEjk4tci3wzS8u+w/QzJM2k3/xCjheEwj/Fj3rbDiTMk2I/dJsoWg8M8Zsy8fYeTZ/DksN2WMZDgIegX+f4zxp95vh22ncF+/NnNN39s5Pjbewk4jIGBDRoXPAZgkpByEGD+AKHZHxCjehSMglEwCkYgAACmF0NGR8mVswAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0002-8240-8821","institution":"University of Lucknow Faculty of Science","correspondingAuthor":true,"prefix":"","firstName":"ANAR","middleName":"","lastName":"SINGH","suffix":""}],"badges":[],"createdAt":"2024-12-13 07:52:58","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5636387/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5636387/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00706-025-03333-5","type":"published","date":"2025-06-14T15:57:35+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":84726505,"identity":"de93fed6-e579-4b4b-b2bb-55aa1780c899","added_by":"auto","created_at":"2025-06-16 16:06:05","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":925880,"visible":true,"origin":"","legend":"","description":"","filename":"revisedmanuscriptfinal.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5636387/v1_covered_aadc8ce1-90e1-4803-a52f-d125a92c949e.pdf"}],"financialInterests":"","formattedTitle":"Theoretical study of quantum capacitance, mechanical and electronic properties of transition metal nitrides VN, TiN and NbN for supercapacitor applications","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":"monatshefte-fur-chemie-chemical-monthly","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"mccm","sideBox":"Learn more about [Monatshefte für Chemie - Chemical Monthly](https://www.springer.com/journal/706)","snPcode":"706","submissionUrl":"https://www.editorialmanager.com/mccm/","title":"Monatshefte für Chemie - Chemical Monthly","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Supercapacitors, Transition Metal Nitrides, Quantum Capacitance, Density Functional Theory","lastPublishedDoi":"10.21203/rs.3.rs-5636387/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5636387/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWe present the mechanical and electronic properties of the transition metal nitrides (TMNs) VN, TiN, and NbN using density functional theory calculations. These nitrides are thermodynamically stable in the cubic phase with \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:Fm\\stackrel{-}{3}m\\)\u003c/span\u003e\u003c/span\u003e space group symmetry. The elastic constants calculated by applying various volume-conserving strains reveal that NbN and VN are ductile, whereas TiN is brittle and exhibits good mechanical stability. The electronic band structures, density of states (DOS), and partial density of states (PDOS) are calculated to investigate the electronic behaviour of these TMNs. The electronic band structures indicate the metallic behaviour of these TMNs. The partial density of states (PDOS) reveals hybridization between d-orbitals of transition metal and p-orbitals of nitrogen. Further, the quantum capacitance (C\u003csub\u003eQ\u003c/sub\u003e) values are calculated from the total density of states at various operating voltages. We find that VN exhibits the maximum C\u003csub\u003eQ\u003c/sub\u003e = 2588 F/g at the Fermi level and reaches 5135 F/g at +\u0026thinsp;0.6 V operating voltage.\u003c/p\u003e","manuscriptTitle":"Theoretical study of quantum capacitance, mechanical and electronic properties of transition metal nitrides VN, TiN and NbN for supercapacitor applications","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-04-10 18:45:25","doi":"10.21203/rs.3.rs-5636387/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"reviewerAgreed","content":"","date":"2025-04-14T06:51:52+00:00","index":0,"fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-04-09T06:23:30+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-03-27T05:07:42+00:00","index":"","fulltext":""},{"type":"submitted","content":"Monatshefte für Chemie - Chemical Monthly","date":"2025-03-26T06:10:38+00:00","index":"","fulltext":""},{"type":"decision","content":"Accept as is","date":"2025-03-03T04:48:12+00:00","index":"","fulltext":""},{"type":"decision","content":"Minor Revision Needed","date":"2025-03-03T04:48:12+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"monatshefte-fur-chemie-chemical-monthly","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"mccm","sideBox":"Learn more about [Monatshefte für Chemie - Chemical Monthly](https://www.springer.com/journal/706)","snPcode":"706","submissionUrl":"https://www.editorialmanager.com/mccm/","title":"Monatshefte für Chemie - Chemical Monthly","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"c4d3aadc-2997-4eef-9d52-f9835c2f31cf","owner":[],"postedDate":"April 10th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2025-06-16T16:01:10+00:00","versionOfRecord":{"articleIdentity":"rs-5636387","link":"https://doi.org/10.1007/s00706-025-03333-5","journal":{"identity":"monatshefte-fur-chemie-chemical-monthly","isVorOnly":false,"title":"Monatshefte für Chemie - Chemical Monthly"},"publishedOn":"2025-06-14 15:57:35","publishedOnDateReadable":"June 14th, 2025"},"versionCreatedAt":"2025-04-10 18:45:25","video":"","vorDoi":"10.1007/s00706-025-03333-5","vorDoiUrl":"https://doi.org/10.1007/s00706-025-03333-5","workflowStages":[]},"version":"v1","identity":"rs-5636387","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5636387","identity":"rs-5636387","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}