Effect of bi-directional tensile strain on photoelectric properties of Si-doped of ZrS₂

Effect of bi-directional tensile strain on photoelectric properties of Si-doped of ZrS₂ | 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 Research Article Effect of bi-directional tensile strain on photoelectric properties of Si-doped of ZrS₂ Zhihong Shi, Ying Wang, Nan Yang, Jinghan Ji, Guili Liu, Guoying Zhang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6186209/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 23 Apr, 2025 Read the published version in Journal of Nanoparticle Research → Version 1 posted 9 You are reading this latest preprint version Abstract In this paper, we explore how deformation affects the stability and optoelectronic properties of Si-doped ZrS₂ using first-principles density-functional theory. A range of properties—including formation energies, energy bands, density of states, absorption coefficients, and reflectivity—were investigated. Structural optimization of the pristine and Si-doped systems was performed using automatic optimization methods. The study reveals that pristine monolayer ZrS₂ is an indirect bandgap material. However, Si doping alters the bandgap, inducing a transition from semiconducting to metallic behavior. Moreover, bi-directional tensile and compressive strains significantly modify the electronic and optical properties. Optical analyses indicate that, with increasing tensile strain, both the absorption and reflection peaks undergo a redshift. These findings offer potential guidance for applying 2D materials in photoelectric devices, sensors, and related fields. first principles electronic energy band structure optical properties Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 23 Apr, 2025 Read the published version in Journal of Nanoparticle Research → Version 1 posted Editorial decision: Revision requested 01 Apr, 2025 Reviews received at journal 31 Mar, 2025 Reviewers agreed at journal 29 Mar, 2025 Reviewers agreed at journal 25 Mar, 2025 Reviewers agreed at journal 23 Mar, 2025 Reviewers invited by journal 23 Mar, 2025 Editor assigned by journal 18 Mar, 2025 Submission checks completed at journal 16 Mar, 2025 First submitted to journal 08 Mar, 2025 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-6186209","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":435828327,"identity":"b6de2b66-987e-488b-9796-1af93ea65420","order_by":0,"name":"Zhihong Shi","email":"","orcid":"","institution":"Shenyang University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Zhihong","middleName":"","lastName":"Shi","suffix":""},{"id":435828328,"identity":"37e1a490-5450-4420-9a42-6b8ecf945cdd","order_by":1,"name":"Ying 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