Predictions of molecular orientation and charge mobility in organic vacuum-deposited thin films by multiscale simulation

Predictions of molecular orientation and charge mobility in organic vacuum-deposited thin films by multiscale simulation | 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 Predictions of molecular orientation and charge mobility in organic vacuum-deposited thin films by multiscale simulation Hironori Kaji, Kuraudo Ishihara This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5303035/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 05 Jun, 2025 Read the published version in Communications Materials → Version 1 posted You are reading this latest preprint version Abstract In organic semiconductors, elucidation of amorphous structures in the aggregates is important because it determines crucial factors for device performance. The amorphous structures determine densities of states, electronic couplings, and reorganization energies, all of which affect current and light-emitting characteristics of devices. However, due to the amorphous nature, the detailed molecular-level structure, especially the distribution, has not been well characterized. In this study, to reproduce the experimentally obtained amorphous structure in the vacuum-deposited thin films, we fabricated organic amorphous thin films by molecular dynamic (MD) simulations mimicking the experimental deposition process. The simulation clearly exhibited that the molecules are oriented with a broad distribution with respect to the substrate; the average orientation successfully reproduced the experiments quantitatively. We also conducted charge transport simulations. The horizontal molecular orientation resulted in an increase in hole mobility as in the experiment. The origin of the increased mobility in horizontally oriented systems is found to be narrower distribution of site energy. Physical sciences/Materials science/Materials for devices/Electronic devices Physical sciences/Chemistry/Materials chemistry/Electronic materials Physical sciences/Physics/Electronics, photonics and device physics Full Text Additional Declarations There is NO Competing Interest. Supplementary Files 20241021SIIshiharadeposition.pdf Cite Share Download PDF Status: Published Journal Publication published 05 Jun, 2025 Read the published version in Communications Materials → 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. 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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-5303035","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":372184847,"identity":"f1c9ad32-f534-4b68-b068-5a27eac4e09b","order_by":0,"name":"Hironori Kaji","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA9klEQVRIie3RsWoCMRzH8Z8Uzg5/yZpg6zNEhGKh+CyRAyc7udx407lYuvoa3RxzBDoF+goRwanDdXM4aHNiHVpMOwrmuyQEPvyTOyAWO8M4oHQF3IB+HAdJuYQHDdH/JLiiXySUmOu1eahHntj+psowztvG4X51mnRJKfNYpITOYiC19YQmEsKeJj00JNcERne8LD7HOaZ+eBEgzCkzrI/ET2HvYdLlfgoS3VzsQPgfU8TSqfLJvyWh15m0FoOCb6UOvYW/TdNqV496jNIXl2W4fWbpeiMCX8z/EbVfElzLwwYwIg+Rtv7euONZ6yNIYrFY7ML6AhKCTCxJA1KMAAAAAElFTkSuQmCC","orcid":"https://orcid.org/0000-0002-5111-3852","institution":"Kyoto University","correspondingAuthor":true,"prefix":"","firstName":"Hironori","middleName":"","lastName":"Kaji","suffix":""},{"id":372184848,"identity":"bad73071-82a2-4e40-a16c-21bd3a688c2b","order_by":1,"name":"Kuraudo Ishihara","email":"","orcid":"","institution":"Kyoto University","correspondingAuthor":false,"prefix":"","firstName":"Kuraudo","middleName":"","lastName":"Ishihara","suffix":""}],"badges":[],"createdAt":"2024-10-21 09:35:56","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5303035/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5303035/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s43246-025-00841-z","type":"published","date":"2025-06-05T04:00:00+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":84045331,"identity":"e37cf90c-e113-4112-8704-6981c1ecced8","added_by":"auto","created_at":"2025-06-06 07:12:03","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":967363,"visible":true,"origin":"","legend":"","description":"","filename":"20241021mainIshiharadeposition.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5303035/v1_covered_aad768bf-90a1-48e3-88be-023bf01f40c6.pdf"},{"id":78809144,"identity":"e6682407-91f5-4120-88fa-84418f2c2a5c","added_by":"auto","created_at":"2025-03-19 08:44:17","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":679326,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cbr\u003e\u003c/p\u003e","description":"","filename":"20241021SIIshiharadeposition.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5303035/v1/058e58323458c3d391c00ec8.pdf"}],"financialInterests":"There is \u003cb\u003eNO\u003c/b\u003e Competing Interest.","formattedTitle":"Predictions of molecular orientation and charge mobility in organic vacuum-deposited thin films by multiscale simulation","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":"nature-portfolio","isNatureJournal":true,"hasQc":false,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"","title":"Nature Portfolio","twitterHandle":"","acdcEnabled":false,"dfaEnabled":false,"editorialSystem":"ejp","reportingPortfolio":"","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-5303035/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5303035/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn organic semiconductors, elucidation of amorphous structures in the aggregates is important because it determines crucial factors for device performance. 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