Mechanisms of Defect-Mediated Memristive Behavior in MoS₂ Monolayer

The switching dynamics of a Au∥V_S2@MoS₂ atomristor is explored by first-principles computations of the atomic-configuration energy and electron transport. It is found that external bias can reduce the energy barrier between the two (high- and low-) conduction states, to achieve nonvolatile resistive switching. We find that the force acting on the switching atom is a combination of electrostatic force (while its charge is induced both electrostatically and chemically) and also by electron-wind, whose effect may hinder the writing process at larger bias. The analysis uncovers how the writing and reading processes of the atomristor depend on several factors: (i) atomic structure details of the Au tip; (ii) the space-gap distance between the tip and MoS₂ layer; and (iii) tip metal choice. The fundamental understanding of switching events provides useful guidance for memristor design and possible limitations.