Simulating Atomic Layer Processing of 2D Materials

Integrating 2D materials into sustainable electronic devices presents key challenges, particularly in depositing or etching nanometer-thick layers on high aspect ratio structures. Atomic Layer Etching (ALE) offers atomic-level precision and has demonstrated success in producing atomically thin layers of transition metal dichalcogenides (TMDs) like MoS2. Synopsys has developed an industry-grade framework within its QuantumATK software, integrating thermochemical, kinetic, and molecular dynamics (MD) modeling techniques to advance atomic layer processing simulations. This presentation will showcase how MD simulations, powered by machine-learned force fields (MLFFs) delivering ab initio accuracy, are used to investigate MoS2 ALE via Cl/Cl2 plasma exposure and Ar ion bombardment. We will highlight the MLFF training protocol and demonstrate how simulations reveal the ALE mechanism, optimize plasma impact energies, and determine the role of surface chlorination in etch efficiency, setting a new benchmark for precision in 2D material processing.