{"paper_id":"0f0c7cde-d8c5-40b3-89c8-cf7ef02e73af","body_text":"BiLayerStacker: A Universal and Global Program for Determining Ground-State Stacking Configurations of Bilayer 2D Nanomaterials | 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 BiLayerStacker: A Universal and Global Program for Determining Ground-State Stacking Configurations of Bilayer 2D Nanomaterials Bing Zheng, Yanchang Zhang, Liying Cui, Jizhuo Duan, Bowen Sun, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7308129/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 Comprehensively exploring the stacking configurations of bilayer two-dimensional (2D) nanomaterials and heterostructures is extremely challenging, as traditional manual modeling struggles with the vast slippage-induced stacking configuration space. Here, we developed a universal and global program, named BiLayerStacker, capable of systematically constructing potential bilayer stacking configurations from two arbitrary monolayer 2D nanomaterials and rapidly identifying the ground-state sliding-stacking configuration. To achieve the universality of BiLayerStacker, we employed an adaptive lattice-rectification scheme that corrects monolayers with over 5 % lattice mismatch via equivalent lattice conversion and minimal supercell expansion. Its globality is realized by the interlayer distance scanning via Bayesian optimization, the delicate design of sliding vectors determined by pre-tests of angle and distance step based on the “minimum repeat step principle”, and the maximum sliding distance. Utilizing BiLayerStacker, we explored 28 series of bilayer sliding-stacking configurations based on seven previously identified monolayer borophene, yielding over 320,000 stacking configurations. The 28 identified ground-state configurations each exhibit a binding energy that surpasses the highest value reported in the literature for their corresponding series, validating the effectiveness of BiLayerStacker. Remarkably, we identified two novel bilayer borophene stacking configurations (α7-α8 and α5-α8) that exhibit exceptional thermodynamic, dynamic stability, and photoelectric properties, highlighting their promise as transparent conductors. BiLayerStacker establishes a methodological foundation for universal multilayer material prediction, and bridges theory and experiment. Physical sciences/Materials science/Theory and computation/Computational methods Physical sciences/Nanoscience and technology/Nanoscale materials/Two-dimensional materials Bilayer 2D nanomaterials Sliding stacking Ground-state configurations Highthroughput algorithms Borophene Full Text Additional Declarations There is NO Competing Interest. Supplementary Files SupplementaryInformation0806.pdf BiLayerStacker: A Universal and Global Program for Determining Ground-State Stacking Configurations of Bilayer 2D Nanomaterials 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-7308129\",\"acceptedTermsAndConditions\":true,\"allowDirectSubmit\":true,\"archivedVersions\":[],\"articleType\":\"Article\",\"associatedPublications\":[],\"authors\":[{\"id\":496783494,\"identity\":\"cb0f7f9b-9c1f-406b-ad58-25cbb13f31a9\",\"order_by\":0,\"name\":\"Bing 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