Investigation of resistive switching in Au/MoS2/Au using Reactive Molecular Dynamics and ab-initio quantum transport calculations

TL;DR

This study combines reactive Molecular Dynamics and ab-initio quantum transport calculations to elucidate the physical mechanisms behind resistive switching in Au/MoS2/Au memristive devices, revealing filament formation and rupture under electric fields.

Contribution

It introduces a combined MD and quantum transport approach to model resistive switching in MoS2-based memristors, providing detailed atomic-level insights.

Findings

Conductive gold filaments form and rupture under electric fields.

LRS and HRS current densities match experimental data.

Filament dynamics explain resistive switching behavior.

Abstract

In this work, we investigate the underlying physical mechanism for electric-field induced resistive switching in Au/MoS2/Au based memristive devices by combining reactive Molecular Dynamics (MD) and ab-initio quantum transport calculations. Using MD with Au/Mo/S ReaxFF potential, we observe the formation of realistic conductive filament consisting of gold atoms through monolayer MoS2 layer when sufficient electric field is applied. We furthermore instigate the rupture of the gold atom filament when a sufficiently large electric field is applied in the opposite direction. To calculate the conductance of the obtained structures and identify the High Resistance (HR) and Low Resistance (LR) states, we employ the ab-initio electron transport calculations by importing the atomic structures from MD calculations. For single-defect MoS2 memristors, the obtained LRS, HRS current densities are in order of 10^7 A/cm^2 which agrees reasonably well with the reported experiments.