Understanding and predicting trends in adsorption energetics on monolayer transition metal dichalcogenides

Understanding and predicting trends in adsorption energetics on monolayer transition metal dichalcogenides | 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 Understanding and predicting trends in adsorption energetics on monolayer transition metal dichalcogenides Brian Lee, Jameela Fatheema, Deji Akinwande, Wennie Wang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6117205/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 19 Jul, 2025 Read the published version in npj 2D Materials and Applications → Version 1 posted 11 You are reading this latest preprint version Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to their atomic-scale thinness. In this study, we focus on the adsorption and desorption of metal adatoms, which can modulate the electrical resistivity by several orders of magnitude. We develop material-based relationships of the adsorption energy with electronic and atomic structure descriptors by examining the effects of various transition-metal adsorbates on the surface of TMDs. Our results reveal that adsorption energies of transition metals exhibit consistent trends across different TMDs (MoS2, MoSe2, WS2, WSe2) and can be explained using simple descriptors of the atomic and electronic structure. We propose several models to describe this adsorption process, providing a deeper understanding of a crucial step in the resistive switching mechanism based on the formation and dissolution of point defects. Finally, we connect our computed adsorption energies to the switching energy.These findings will help guide rational materials selection for the development of NVRS devices using 2D TMDs. Physical sciences/Chemistry Physical sciences/Materials science Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 19 Jul, 2025 Read the published version in npj 2D Materials and Applications → Version 1 posted Editorial decision: Revision requested 21 Mar, 2025 Reviews received at journal 19 Mar, 2025 Reviews received at journal 19 Mar, 2025 Reviews received at journal 18 Mar, 2025 Reviewers agreed at journal 07 Mar, 2025 Reviewers agreed at journal 06 Mar, 2025 Reviewers agreed at journal 05 Mar, 2025 Reviewers invited by journal 05 Mar, 2025 Editor assigned by journal 02 Mar, 2025 Submission checks completed at journal 28 Feb, 2025 First submitted to journal 26 Feb, 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. 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