First-Principles Investigation of the Resistive Switching Energetics in Monolayer MoS<sub>2</sub>: Insights into Metal Diffusion and Adsorption
ORAL
Abstract
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). For diffusion, Ag also exhibits the lowest barrier (~0.07 eV) across both pristine and S-vacancy MoS2, further supporting its low-energy RS behavior. Silver’s switching energy is only ~2× the Landauer limit, underscoring its potential for ultra-low-power resistive switching and guiding the optimization of 2D memory devices.
*The research is supported in part by the Center for Dynamics and Control of Materials, an NSF MRSEC Center under Award Number DMR – 2308817, and the Office of Naval Research (ONR) grant N00014-24-1-2080. In addition, this research used resources at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. We also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The authors also used resources from the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231.
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Publication:Fatheema, J., Liang, L., Lee, B.H. et al. First-principles investigation of the resistive switching energetics in monolayer MoS2: insights into metal diffusion and adsorption. npj 2D Mater Appl 9, 74 (2025). https://doi.org/10.1038/s41699-025-00593-x
