Single-Layer MoS₂‑Based Atomristor’s Resistive Switching Model for SET Sweep with Density Functional Theory Simulations

We study the atomistic origins of resistive switching in atomristors through a single-layer MoS₂ and the Au(111) surface’s slab model. We aim to understand the main working mechanism and the physical phenomena governing these atomically thin resistive switching devices. For this, we use analytical models together with density functional theory simulations in a symbiotic relationship to explain the SET process and hysteresis. We found that our calculations with neutral and charged S-vacancy and with neutral and charged Au dopants may reveal the complex interface dynamics of atomristors. We conclude that a reversible breakdown mechanism occurs for SET, which is preceded by the degradation of single-layer MoS₂ during synthesis. Understanding the mechanism will allow us to fine-tune this low-energy consumption atomically thin resistive switching device to fulfill the necessities of neuromorphic computing better.