Tuning D- π-A Dyes for Peak Performance: A Two-Step Strategy via π-Bridge and Electron Donor Optimization

Tuning D- π-A Dyes for Peak Performance: A Two-Step Strategy via π-Bridge and Electron Donor Optimization | 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 Tuning D- π-A Dyes for Peak Performance: A Two-Step Strategy via π-Bridge and Electron Donor Optimization Kun Wang, Zheng Wei, Yan Cui, Yao Liang, Hualong Tao, Ming He, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7812333/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 26 Nov, 2025 Read the published version in Structural Chemistry → Version 1 posted 14 You are reading this latest preprint version Abstract This study investigates the effects of promising electron donors and modified π-bridge structures in organic dyes on the photoelectronic properties and charge transfer dynamics of solar cells. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), the geometric, electronic structures and optical properties were systematically investigated via a two-step design strategy: initial optimization by π-bridge modification, followed by further refinement through precise electron-donor regulation. Additionally, quantum dynamics simulations were employed to clarify how these two strategies influence charge transfer at the dye/TiO 2 interface. The calculation results indicate that, compared with B1 (Y123) dye, the addition of a planar-conjugated thiophene to modify the π-bridge effectively broadens the spectral absorption range and enhances the donor-acceptor coupling and charge injection at the dye/TiO 2 interface. The highly symmetrical heteroaromatic groups, with the excellent electron-donating properties, synergistically improve the electron transport performance of the dye through conjugation effects with the thiophene π-bridge. Overall, these findings significantly deepen our understanding of the effects of structural modifications in organic dyes and provide valuable insights for designing efficient dye sensitizers. Dye-Sensitized Solar cell Organic Dye Donor π-bridge Charge Transfer Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 26 Nov, 2025 Read the published version in Structural Chemistry → Version 1 posted Editorial decision: Revision requested 18 Oct, 2025 Reviews received at journal 18 Oct, 2025 Reviewers agreed at journal 16 Oct, 2025 Reviewers agreed at journal 15 Oct, 2025 Reviewers agreed at journal 14 Oct, 2025 Reviews received at journal 14 Oct, 2025 Reviewers agreed at journal 13 Oct, 2025 Reviewers agreed at journal 13 Oct, 2025 Reviewers agreed at journal 12 Oct, 2025 Reviewers agreed at journal 12 Oct, 2025 Reviewers invited by journal 12 Oct, 2025 Editor assigned by journal 11 Oct, 2025 Submission checks completed at journal 10 Oct, 2025 First submitted to journal 08 Oct, 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-7812333","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":531744233,"identity":"d4d7fb00-c1ff-4851-8774-880fe02c84f8","order_by":0,"name":"Kun Wang","email":"","orcid":"","institution":"Dalian Jiaotong University","correspondingAuthor":false,"prefix":"","firstName":"Kun","middleName":"","lastName":"Wang","suffix":""},{"id":531744234,"identity":"5139ab9a-2cee-4c33-bdbd-ab731f411232","order_by":1,"name":"Zheng Wei","email":"","orcid":"","institution":"Dalian Jiaotong 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Optimization","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":"structural-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"stuc","sideBox":"Learn more about [Structural Chemistry](https://www.springer.com/journal/11224)","snPcode":"11224","submissionUrl":"https://submission.nature.com/new-submission/11224/3","title":"Structural Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Dye-Sensitized Solar cell, Organic Dye, Donor, π-bridge, Charge Transfer","lastPublishedDoi":"10.21203/rs.3.rs-7812333/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7812333/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study investigates the effects of promising electron donors and modified π-bridge structures in organic dyes on the photoelectronic properties and charge transfer dynamics of solar cells. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), the geometric, electronic structures and optical properties were systematically investigated via a two-step design strategy: initial optimization by π-bridge modification, followed by further refinement through precise electron-donor regulation. Additionally, quantum dynamics simulations were employed to clarify how these two strategies influence charge transfer at the dye/TiO\u003csub\u003e2\u003c/sub\u003e interface. The calculation results indicate that, compared with \u003cstrong\u003eB1 \u003c/strong\u003e(Y123)\u003cstrong\u003e \u003c/strong\u003edye, the addition of a planar-conjugated thiophene to modify the π-bridge effectively broadens the spectral absorption range and enhances the donor-acceptor coupling and charge injection at the dye/TiO\u003csub\u003e2 \u003c/sub\u003einterface. The highly symmetrical heteroaromatic groups, with the excellent electron-donating properties, synergistically improve the electron transport performance of the dye through conjugation effects with the thiophene π-bridge. Overall, these findings significantly deepen our understanding of the effects of structural modifications in organic dyes and provide valuable insights for designing efficient dye sensitizers.\u003c/p\u003e","manuscriptTitle":"Tuning D- π-A Dyes for Peak Performance: A Two-Step Strategy via π-Bridge and Electron Donor Optimization","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-27 11:36:24","doi":"10.21203/rs.3.rs-7812333/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-10-19T01:12:05+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-18T10:42:31+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"54261886233216674745881050184347929464","date":"2025-10-16T14:40:35+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"24136331004162590209049644752540693230","date":"2025-10-15T14:05:10+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"287656518289190157633401668934231543508","date":"2025-10-14T13:32:02+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-14T07:25:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"206716520215670393839087863226752082872","date":"2025-10-13T07:39:09+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"177172445552679256240023109739052070363","date":"2025-10-13T06:06:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"275774328210688287224167654750274061131","date":"2025-10-13T03:24:41+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"56575204067183762111620329594098805616","date":"2025-10-13T01:43:17+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-10-12T22:36:31+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-10-11T06:25:08+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-10-10T16:33:51+00:00","index":"","fulltext":""},{"type":"submitted","content":"Structural Chemistry","date":"2025-10-09T02:53:22+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"structural-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"stuc","sideBox":"Learn more about [Structural Chemistry](https://www.springer.com/journal/11224)","snPcode":"11224","submissionUrl":"https://submission.nature.com/new-submission/11224/3","title":"Structural Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"6277c13b-a699-409b-ac4b-7d998412ce7e","owner":[],"postedDate":"October 27th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2025-12-01T16:04:13+00:00","versionOfRecord":{"articleIdentity":"rs-7812333","link":"https://doi.org/10.1007/s11224-025-02680-7","journal":{"identity":"structural-chemistry","isVorOnly":false,"title":"Structural Chemistry"},"publishedOn":"2025-11-26 15:57:01","publishedOnDateReadable":"November 26th, 2025"},"versionCreatedAt":"2025-10-27 11:36:24","video":"","vorDoi":"10.1007/s11224-025-02680-7","vorDoiUrl":"https://doi.org/10.1007/s11224-025-02680-7","workflowStages":[]},"version":"v1","identity":"rs-7812333","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7812333","identity":"rs-7812333","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}