First-Principles Study of Hydrogen-Related Defects at the a-SiO2 /Si(100) Interface

First-Principles Study of Hydrogen-Related Defects at the a-SiO2 /Si(100) Interface | 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 First-Principles Study of Hydrogen-Related Defects at the a-SiO 2 /Si(100) Interface Hong Luo, Di Qi, Zizhao Ma, Xin Guo, Hang Zhou, Yang Liu, Xu Zuo This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9025036/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 Scientific Reports → Version 1 posted 15 You are reading this latest preprint version Abstract During the fabrication and annealing of amorphous SiO 2 /Si interfaces, hydrogen is commonly introduced to passivate interfacial dangling bonds, yet it may also generate electrically active hydrogen-related defects. Here, first-principles calculations are performed to systematically investigate the structural evolution and electronic properties of hydrogen-related defects at ten representative sites within the suboxide region of an amorphous SiO 2 /Si(100) interface under neutral and charged conditions. To eliminate spurious long-range Coulomb interactions arising from periodic boundary conditions in charged-defect calculations, electrostatic energy corrections are implemented by combining density functional theory with a classical finite-element solution of the Poisson equation. Corrected charge transition levels are subsequently determined for all defect configurations. The results show that electrostatic corrections can induce substantial shifts in charge transition levels, with maximum deviations reaching 0.44 eV. For most defect sites, only one thermodynamically active charge transition level is located within the silicon band gap. In addition, the formation energies of hydrogen-related defects are found to span a wide range from 1.71 to 5.23 eV, exhibiting a clear dependence on the spatial position of defects within the interfacial suboxide layer. These results provide quantitative insight into the charge behavior and thermodynamic stability of hydrogen-related defects at amorphous SiO 2 /Si interfaces, offering an atomistic foundation for understanding their potential impact on device performance and reliability. Physical sciences/Materials science Physical sciences/Physics First-principles calculation amorphous silica / silicon interface hydrogen-related defects Charge Transition Levels Formation Energies Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryInformation.docx Cite Share Download PDF Status: Published Journal Publication published 14 Apr, 2026 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 16 Mar, 2026 Reviewers agreed at journal 15 Mar, 2026 Reviewers agreed at journal 15 Mar, 2026 Reviews received at journal 15 Mar, 2026 Reviewers agreed at journal 15 Mar, 2026 Reviews received at journal 13 Mar, 2026 Reviewers agreed at journal 13 Mar, 2026 Reviewers agreed at journal 13 Mar, 2026 Reviewers agreed at journal 13 Mar, 2026 Reviewers agreed at journal 13 Mar, 2026 Reviewers invited by journal 12 Mar, 2026 Editor invited by journal 12 Mar, 2026 Editor assigned by journal 10 Mar, 2026 Submission checks completed at journal 10 Mar, 2026 First submitted to journal 03 Mar, 2026 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. 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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-9025036","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":606569460,"identity":"06163a18-7cbe-4dd7-bf5e-3d5544a2fcbb","order_by":0,"name":"Hong Luo","email":"","orcid":"","institution":"Nankai University","correspondingAuthor":false,"prefix":"","firstName":"Hong","middleName":"","lastName":"Luo","suffix":""},{"id":606569467,"identity":"406a2fb3-c84d-485c-92e6-cbc2d6335753","order_by":1,"name":"Di Qi","email":"","orcid":"","institution":"Nankai 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