{"paper_id":"19ca93b0-0f5e-4e99-9929-df7d093a9d15","body_text":"Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes | 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 Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes Steven Spurgeon, Grace Guinan, Michelle Smeaton, Brian Wyatt, and 5 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7888814/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 14 Apr, 2026 Read the published version in Nature Communications → Version 1 posted You are reading this latest preprint version Abstract Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering rational defect engineering. Here, we overcome this limitation using an artificial intelligence-guided electron microscopy workflow to map the 3D topology and clustering of atomic vacancies in Ti 3 C 2 T X MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures—from isolated vacancies to nanopores—revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials. Physical sciences/Materials science/Nanoscale materials/Two-dimensional materials Physical sciences/Materials science/Techniques and instrumentation/Characterization and analytical techniques Physical sciences/Materials science/Theory and computation/Atomistic models Physical sciences/Mathematics and computing 2D materials point defects autonomous materials science electron microscopy machine learning Full Text Additional Declarations There is NO Competing Interest. Supplementary Files 101725Supplement.pdf Supplementary Information Cite Share Download PDF Status: Published Journal Publication published 14 Apr, 2026 Read the published version in Nature Communications → 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. 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