Investigation of Resistive Switching in Au/MoS₂/Au Using Reactive Molecular Dynamics and ab-initio Quantum Transport Calculations

In this work, we investigate the underlying physical mechanism for electric-field induced resistive switching in Au/MoS<inf>2</inf>/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 MoS<inf>2</inf> 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 MoS<inf>2</inf> memristors, the obtained LRS, HRS current densities are in order of 10⁷ A/cm² which agrees reasonably well with the reported experiments.