Computational Evaluation of Copper Dimethyl-Bipyridine Based Complex towards Dye Sensitized Solar Cell Performance

Computational Evaluation of Copper Dimethyl-Bipyridine Based Complex towards Dye Sensitized Solar Cell Performance | 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 Computational Evaluation of Copper Dimethyl-Bipyridine Based Complex towards Dye Sensitized Solar Cell Performance Richard K. Adeleke, Muhammed H. Garuba, Abdullateef Salaudeen, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7759011/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 research work based on computational studies of copper dimethyl-bipyridine complexes, a set of computational calculations were computed with orca program using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods for (Cu(bipyridine) 2 + & Cu(bipyridine) 2 2+ ) complexes. The calculation outputs were visualized using Avogadro software and charge decomposition analysis was performed using multwfn software. The results showed that the Highest Occupied Molecular Obital (HOMO) is delocalized over the copper and nitrogen atom on the ligands for Cu(bipyridine) 2 + and Cu(bipyridine) 2 2+ . The Lowest Unoccupied Molecular Orbital (LUMO) is delocalized over the bi-pyridine ligands. Each of the complexes are divided into two fragments: copper ion portion designated as fragment 1 and the dimethyl-bi-pyridine ligand portion designated as fragment 2. The results of intra-fragment analysis shows that all the peaks have hole and electron contributions concentrated on separate fragments for Cu(bipyridine) 2 + . While for Cu(bipyridine) 2 2+ the results shows that peaks 6, 5 & 8 have hole and electron contributions concentrated on separate fragments. The electron excitation analysis revealed that all the first five transitions in Cu(bipyridine) 2 + are in the visible region, while Cu(bipyridine) 2 2+ , the first five transitions are in the infrared region. The calculated LHE value of the Cu(bipyridine) 2 + dye at ground state was 0.123, while at the oxidized state (Cu(bipyridine) 2 2+ ) the LHE was 0.561. Molecular engineering of the complexes towards optimum positioning of its LUMO and HOMO with respect to CB of TiO 2 and standard potential of the iodide/triiodide redox couple, will enhance its suitability for DSSC application. DSSC Copper-complexes DFT TD-DFT charge decomposition analysis 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-7759011","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":523618034,"identity":"270cc207-aa74-4ddc-982c-cd34e469b6b8","order_by":0,"name":"Richard K. Adeleke","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA8klEQVRIiWNgGAWjYDACZgY2MMkHoiUqQGzmBuK0sIFoizMgNiMBLQzIWirbQAIEtJi3Mz978HOPtRwbe1vig5vzaqP524FaflRsw6lF5jCbuWHPs3RjNp5jhw1nbjueO+MwYwNjz5nbOLVIMPOwSfAcOJzYJpHeJi257VhuA1ALM2Mbfi2Sfw4crm+Tf97++++cY7nzidEiDbQlgU2C7RiDZENN7gbCWtjMpGUOpBu28aQlS0gcO5C7EajlIF6/8B9+JvnmgLU8P/sxww8SNXW5884fPvjgRwVuLejgMJg8QLR6IKgjRfEoGAWjYBSMEAAA7B9TVt5gKqYAAAAASUVORK5CYII=","orcid":"","institution":"Kwara State University","correspondingAuthor":true,"prefix":"","firstName":"Richard","middleName":"K.","lastName":"Adeleke","suffix":""},{"id":523618035,"identity":"140a1181-a1a8-49a2-8da5-f4b0dfef7a2d","order_by":1,"name":"Muhammed H. Garuba","email":"","orcid":"","institution":"Kwara State University","correspondingAuthor":false,"prefix":"","firstName":"Muhammed","middleName":"H.","lastName":"Garuba","suffix":""},{"id":523618036,"identity":"80d108c0-2616-4db2-8e94-9218d766b57d","order_by":2,"name":"Abdullateef Salaudeen","email":"","orcid":"","institution":"Kwara State University","correspondingAuthor":false,"prefix":"","firstName":"Abdullateef","middleName":"","lastName":"Salaudeen","suffix":""},{"id":523618037,"identity":"3604a241-de73-4e35-bc35-b5d5af263a9d","order_by":3,"name":"Paul O. Jemiseye","email":"","orcid":"","institution":"Kwara State University","correspondingAuthor":false,"prefix":"","firstName":"Paul","middleName":"O.","lastName":"Jemiseye","suffix":""},{"id":523618038,"identity":"8bc5ab3f-7af4-474e-9c13-cf96e81654eb","order_by":4,"name":"Usman O. Oladayo","email":"","orcid":"","institution":"Kwara State University","correspondingAuthor":false,"prefix":"","firstName":"Usman","middleName":"O.","lastName":"Oladayo","suffix":""},{"id":523618039,"identity":"4b723d3d-51b1-44f7-acd6-06bb54fdc4d3","order_by":5,"name":"Olusola O. James","email":"","orcid":"","institution":"Kwara State University","correspondingAuthor":false,"prefix":"","firstName":"Olusola","middleName":"O.","lastName":"James","suffix":""}],"badges":[],"createdAt":"2025-10-01 11:23:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7759011/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7759011/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":93060374,"identity":"d6e84e0b-6fc6-47f7-bd79-8eee0234f299","added_by":"auto","created_at":"2025-10-08 15:47:21","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":339942,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.docx","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/7b9bd720f6933fe8278f2163.docx"},{"id":93060100,"identity":"a8614066-30e3-4511-9b3b-3a8341a1b0e3","added_by":"auto","created_at":"2025-10-08 15:39:21","extension":"json","order_by":1,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":7747,"visible":true,"origin":"","legend":"","description":"","filename":"0a61e8131cab4f238d0cdb77cd710d54.json","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/14e55f75239e9899f28b0b96.json"},{"id":93060463,"identity":"4a2e155b-5295-43ae-8286-d4f8a479bc19","added_by":"auto","created_at":"2025-10-08 15:55:22","extension":"xml","order_by":2,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":90468,"visible":true,"origin":"","legend":"","description":"","filename":"0a61e8131cab4f238d0cdb77cd710d541enriched.xml","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/c87fe7dd05af3f09fb137367.xml"},{"id":93060465,"identity":"4a4ec521-2b77-4513-aa2c-62140ebea9b2","added_by":"auto","created_at":"2025-10-08 15:55:23","extension":"jpeg","order_by":4,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":520923,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage2.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/7da6d4fb511036a6e8f8a018.jpeg"},{"id":93060103,"identity":"e9053642-0985-482f-96a3-0a00b9b4dd95","added_by":"auto","created_at":"2025-10-08 15:39:21","extension":"png","order_by":8,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":86771,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/e8fe954bcd0e4ecab8b782b6.png"},{"id":93060379,"identity":"fbcc4ecf-af49-4856-8b7d-9fc589114bcf","added_by":"auto","created_at":"2025-10-08 15:47:22","extension":"png","order_by":10,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":24066,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/556375720be1367cd761fd33.png"},{"id":93060101,"identity":"5722da00-5daf-4d55-ad59-3344695c8000","added_by":"auto","created_at":"2025-10-08 15:39:21","extension":"png","order_by":11,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":12734,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/6ca3cc7b3209a7a713830ae6.png"},{"id":93060378,"identity":"9ef309ad-4dff-4f05-8148-a4c802cf76dd","added_by":"auto","created_at":"2025-10-08 15:47:22","extension":"png","order_by":12,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":13924,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/4197154f3f04f15ac32d880e.png"},{"id":93060106,"identity":"56aa54fc-e764-490d-989f-3021d7dca170","added_by":"auto","created_at":"2025-10-08 15:39:21","extension":"xml","order_by":13,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":91088,"visible":true,"origin":"","legend":"","description":"","filename":"0a61e8131cab4f238d0cdb77cd710d541structuring.xml","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/94b6c88c88263e296ca75e2b.xml"},{"id":93060107,"identity":"e84c826c-4ce7-4cc9-b626-0c83b74c7ef6","added_by":"auto","created_at":"2025-10-08 15:39:21","extension":"html","order_by":14,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":93641,"visible":true,"origin":"","legend":"","description":"","filename":"earlyproof.html","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1/f495e17653b3c2f2dbb58d9e.html"},{"id":96832875,"identity":"d5fac69a-f835-47fb-a241-49935197ac38","added_by":"auto","created_at":"2025-11-26 14:09:30","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":604329,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7759011/v1_covered_ddd27fe4-fe6f-46f7-b282-e3e7fce73940.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Computational Evaluation of Copper Dimethyl-Bipyridine Based Complex towards Dye Sensitized Solar Cell Performance","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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":"DSSC, Copper-complexes, DFT, TD-DFT, charge decomposition analysis","lastPublishedDoi":"10.21203/rs.3.rs-7759011/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7759011/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe research work based on computational studies of copper dimethyl-bipyridine complexes, a set of computational calculations were computed with orca program using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods for (Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e+\u003c/sup\u003e \u0026amp; Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2+\u003c/sup\u003e) complexes. The calculation outputs were visualized using Avogadro software and charge decomposition analysis was performed using multwfn software. The results showed that the Highest Occupied Molecular Obital (HOMO) is delocalized over the copper and nitrogen atom on the ligands for Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e+\u003c/sup\u003e and Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2+\u003c/sup\u003e. The Lowest Unoccupied Molecular Orbital (LUMO) is delocalized over the bi-pyridine ligands. Each of the complexes are divided into two fragments: copper ion portion designated as fragment 1 and the dimethyl-bi-pyridine ligand portion designated as fragment 2. The results of intra-fragment analysis shows that all the peaks have hole and electron contributions concentrated on separate fragments for Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e+\u003c/sup\u003e. While for Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2+\u003c/sup\u003e the results shows that peaks 6, 5 \u0026amp; 8 have hole and electron contributions concentrated on separate fragments. The electron excitation analysis revealed that all the first five transitions in Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e+\u003c/sup\u003e are in the visible region, while Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2+\u003c/sup\u003e, the first five transitions are in the infrared region. The calculated LHE value of the Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e+\u003c/sup\u003e dye at ground state was 0.123, while at the oxidized state (Cu(bipyridine)\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2+\u003c/sup\u003e) the LHE was 0.561. Molecular engineering of the complexes towards optimum positioning of its LUMO and HOMO with respect to CB of TiO\u003csub\u003e2\u003c/sub\u003e and standard potential of the iodide/triiodide redox couple, will enhance its suitability for DSSC application.\u003c/p\u003e","manuscriptTitle":"Computational Evaluation of Copper Dimethyl-Bipyridine Based Complex towards Dye Sensitized Solar Cell Performance","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-08 15:39:16","doi":"10.21203/rs.3.rs-7759011/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","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}}],"origin":"","ownerIdentity":"e3543f3f-468b-4cc7-bd96-b1e2c34b5d2d","owner":[],"postedDate":"October 8th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-11-26T14:09:15+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-08 15:39:16","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7759011","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7759011","identity":"rs-7759011","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}