Multiscale Modeling of the RESET Sweep in a Single-Layer MoS₂ Atomristor Using Density Functional Theory

We study and model the physical mechanisms of the single-layer MoS₂-based atomristor's bipolar resistive switching at the RESET sweep. We aim to understand the operation of these thin devices to better optimize them in terms of energy consumption and endurance characteristics. We use density functional theory methods in concordance with analytical models and experimental results from the literature. We conclude that the mechanisms are related to trap characteristics and their fillings together with charge carrier relaxation in our self-consistent description of the operation. This work is important as it opens the way to optimize the performance of the atomristor by decreasing power dissipation and increasing the number of operation cycles.