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

This content will become publicly available on December 1, 2026

Title: First-principles investigation of the resistive switching energetics in monolayer MoS2: insights into metal diffusion and adsorption
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/MoS2shows 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.  more » « less
Award ID(s):
2308817
PAR ID:
10685489
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
Springer Nature
Date Published:
Journal Name:
npj 2D Materials and Applications
Volume:
9
Issue:
1
ISSN:
2397-7132
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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