Mechanism study on enhancing solar-blind photoelectric performance of β-Ga2O3 via Zn-P co-doping combined with strain regulation

Mechanism study on enhancing solar-blind photoelectric performance of β-Ga2O3 via Zn-P co-doping combined with strain regulation | 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 Mechanism study on enhancing solar-blind photoelectric performance of β-Ga 2 O 3 via Zn-P co-doping combined with strain regulation Jie Zhang, Huan Liu, Huimin Yu, Qingyu Hou, Yuqin Guan This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7901791/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 Owing to its wide bandgap characteristics, β -Ga 2 O 3 demonstrates significant potential for applications in solar-blind ultraviolet photoelectric devices. However, substantial challenges remain in achieving effective p-type doping in intrinsic β -Ga 2 O 3 and overcoming the limitations in carrier transport properties. This work employs first-principles calculations to systematically investigate the modulation mechanisms of Zn-P co-doping in the presence of oxygen vacancy (V O ) conditions on the structural stability, electronic structure, dielectric properties, and carrier transport characteristics in β -Ga 2 O 3 . The results demonstrate that in the presence of V O , Zn preferentially substitutes the tetrahedrally coordinated Ga site (denoted as Ga1) adjacent to the oxygen vacancy, while P preferentially occupies the neighboring O site (O1). The resulting doped configuration exhibits excellent thermodynamic and kinetic stability, particularly under Ga-rich growth conditions. The synergistic interaction between V O and Zn-P co-doping introduces shallow acceptor levels (0.16–0.41 eV above the valence band maximum (VBM)) within the band gap, significantly narrows the band gap (e.g., the V O -Zn Ga -2P O system exhibits a reduced band gap of 3.41 eV), and modulates the charge distribution to enhance carrier delocalization. Analysis of the dielectric function reveals that the co-doped systems exhibit substantially enhanced optical absorption and photoelectric conversion efficiency within the solar-blind ultraviolet region (200–280 nm). The V O -Zn Ga -2P O configuration demonstrates the most superior performance, though attention should be given to the potential limitation in response speed induced by excessive enhancement of the real part of the dielectric function. Investigations on carrier transport properties reveal that Zn-P co-doping effectively optimizes the deformation potential and effective mass, leading to a remarkable enhancement in carrier mobility. Specifically, compared with β -Ga 2 O 3 , the V O -Zn Ga -2P O system exhibits a 4.5-fold increase in hole mobility and a 74% improvement in electron mobility. The application of − 5% biaxial compressive strain further reduces the hole effective mass, leading to a significant enhancement of hole mobility along the [010] direction to 187.51 cm²V − 1 s − 1 in this system. This study provides theoretical foundations and technical pathways for achieving effective p-type conductivity regulation and performance optimization in β -Ga 2 O 3 -based solar-blind photoelectric devices. Physical sciences/Energy science and technology Physical sciences/Materials science Physical sciences/Nanoscience and technology Physical sciences/Physics β-Ga2O3 Zn-P Co-doping Solar-Blind Photoelectric Performance p-Type Conductivity First-Principles Calculations Full Text Additional Declarations No competing interests reported. Supplementary Files CESIgyqzlf163.com.docx 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. 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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-7901791","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":532056191,"identity":"9c98d2ef-07dc-4998-909b-1a7d29b26b5d","order_by":0,"name":"Jie Zhang","email":"","orcid":"","institution":"Inner Mongolia University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Jie","middleName":"","lastName":"Zhang","suffix":""},{"id":532056192,"identity":"f96c9d37-11f8-489c-aeb9-0ad03cc16a88","order_by":1,"name":"Huan Liu","email":"","orcid":"","institution":"Inner Mongolia University of 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07:09:41","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1370636,"visible":true,"origin":"","legend":"","description":"","filename":"CEmanuscriptgyqzlf163.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7901791/v1_covered_aee7ec64-b0fe-43da-879a-31840ab33df5.pdf"},{"id":93980200,"identity":"80f8e6a2-1be1-44b6-ae58-c4b460f10790","added_by":"auto","created_at":"2025-10-21 02:34:31","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":1407130,"visible":true,"origin":"","legend":"","description":"","filename":"CESIgyqzlf163.com.docx","url":"https://assets-eu.researchsquare.com/files/rs-7901791/v1/82af2194f4ba014ecb2893c7.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eMechanism study on enhancing solar-blind photoelectric performance of β-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e via Zn-P co-doping combined with strain regulation\u003c/p\u003e","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":true,"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":"β-Ga2O3, Zn-P Co-doping, Solar-Blind Photoelectric Performance, p-Type Conductivity, First-Principles Calculations","lastPublishedDoi":"10.21203/rs.3.rs-7901791/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7901791/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eOwing to its wide bandgap characteristics, \u003cem\u003eβ\u003c/em\u003e-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e demonstrates significant potential for applications in solar-blind ultraviolet photoelectric devices. However, substantial challenges remain in achieving effective p-type doping in intrinsic \u003cem\u003eβ\u003c/em\u003e-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e and overcoming the limitations in carrier transport properties. This work employs first-principles calculations to systematically investigate the modulation mechanisms of Zn-P co-doping in the presence of oxygen vacancy (V\u003csub\u003eO\u003c/sub\u003e) conditions on the structural stability, electronic structure, dielectric properties, and carrier transport characteristics in \u003cem\u003eβ\u003c/em\u003e-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e. The results demonstrate that in the presence of V\u003csub\u003eO\u003c/sub\u003e, Zn preferentially substitutes the tetrahedrally coordinated Ga site (denoted as Ga1) adjacent to the oxygen vacancy, while P preferentially occupies the neighboring O site (O1). The resulting doped configuration exhibits excellent thermodynamic and kinetic stability, particularly under Ga-rich growth conditions. The synergistic interaction between V\u003csub\u003eO\u003c/sub\u003e and Zn-P co-doping introduces shallow acceptor levels (0.16\u0026ndash;0.41 eV above the valence band maximum (VBM)) within the band gap, significantly narrows the band gap (e.g., the V\u003csub\u003eO\u003c/sub\u003e-Zn\u003csub\u003eGa\u003c/sub\u003e-2P\u003csub\u003eO\u003c/sub\u003e system exhibits a reduced band gap of 3.41 eV), and modulates the charge distribution to enhance carrier delocalization. Analysis of the dielectric function reveals that the co-doped systems exhibit substantially enhanced optical absorption and photoelectric conversion efficiency within the solar-blind ultraviolet region (200\u0026ndash;280 nm). The V\u003csub\u003eO\u003c/sub\u003e-Zn\u003csub\u003eGa\u003c/sub\u003e-2P\u003csub\u003eO\u003c/sub\u003e configuration demonstrates the most superior performance, though attention should be given to the potential limitation in response speed induced by excessive enhancement of the real part of the dielectric function. Investigations on carrier transport properties reveal that Zn-P co-doping effectively optimizes the deformation potential and effective mass, leading to a remarkable enhancement in carrier mobility. Specifically, compared with \u003cem\u003eβ\u003c/em\u003e-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e, the V\u003csub\u003eO\u003c/sub\u003e-Zn\u003csub\u003eGa\u003c/sub\u003e-2P\u003csub\u003eO\u003c/sub\u003e system exhibits a 4.5-fold increase in hole mobility and a 74% improvement in electron mobility. The application of \u0026minus;\u0026thinsp;5% biaxial compressive strain further reduces the hole effective mass, leading to a significant enhancement of hole mobility along the [010] direction to 187.51 cm\u0026sup2;V\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003es\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in this system. This study provides theoretical foundations and technical pathways for achieving effective p-type conductivity regulation and performance optimization in \u003cem\u003eβ\u003c/em\u003e-Ga\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e-based solar-blind photoelectric devices.\u003c/p\u003e","manuscriptTitle":"Mechanism study on enhancing solar-blind photoelectric performance of β-Ga2O3 via Zn-P co-doping combined with strain regulation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-21 02:34:27","doi":"10.21203/rs.3.rs-7901791/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":"8023e7ad-5176-4bdb-8cfb-06d55621c97b","owner":[],"postedDate":"October 21st, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":56610712,"name":"Physical sciences/Energy science and technology"},{"id":56610713,"name":"Physical sciences/Materials science"},{"id":56610714,"name":"Physical sciences/Nanoscience and technology"},{"id":56610715,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2025-11-01T19:08:26+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-21 02:34:27","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7901791","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7901791","identity":"rs-7901791","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}