First-principles investigation of the resistive switching energetics in monolayer MoS2: insights into metal diffusion and adsorption

Fatheema, Jameela; Liang, Liangbo; Lee, Brian H.; Wang, Wennie; Akinwande, Deji

doi:10.1038/s41699-025-00593-x

First-principles investigation of the resistive switching energetics in monolayer MoS₂: insights into metal diffusion and adsorption

Journal Article · Tue Aug 19 00:00:00 EDT 2025 · npj 2D Materials and Applications

DOI:https://doi.org/10.1038/s41699-025-00593-x· OSTI ID:2584486

Fatheema, Jameela ^[1]; ^[2]; Lee, Brian H. ^[1]; Wang, Wennie ^[1]; Akinwande, Deji ^[1]

Univ. of Texas, Austin, TX (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

A deeper understanding of resistive switching (RS) in 2D materials is essential for advancing neuromorphic computing. The Dissociation-Diffusion-Adsorption (DDA) model offers a useful framework for probing RS mechanisms in non-volatile memory (NVM) and in-memory computing. We have employed first-principles density functional theory (DFT) to explore dissociation, diffusion, and adsorption phenomena within the DDA model, focusing on the interactions between exemplary metal atoms (Au, Ag, Cu) and monolayer MoS₂. Nudged elastic band (NEB) calculations evaluated diffusion barriers in pristine and sulfur-vacancy MoS₂. Charged systems were modeled to assess the impact of applied bias on migration pathways. We also examined metal dissociation from bulk electrodes and adsorption at S vacancies. Ag/MoS₂ shows the lowest dissociation barrier (~0.034 eV), while Au and Cu exhibit similar values (~0.32 eV). These insights highlight Ag as a promising candidate for low-energy RS applications and provide guidance for optimizing switching efficiency in 2D memory devices.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2584486

Journal Information:: npj 2D Materials and Applications, Journal Name: npj 2D Materials and Applications Journal Issue: 1 Vol. 9; ISSN 2397-7132

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

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