Molecular dynamics simulations addressing atomic-scale core issues in chemical mechanical polishing and post-CMP cleaning: A concise review

In the current semiconductor manufacturing process, Chemical Mechanical Polishing (CMP) and post-CMP cleaning are critical steps. These processes require ensuring atomic-scale flatness and complete removal of contaminants. This review examines using Molecular Dynamics (MD) simulations to elucidate atomic-scale mechanisms underlying CMP and post-cleaning, focusing on four major MD methodologies: Classical MD, Reactive Force Field MD (ReaxFF), Tight-Binding Quantum Chemical MD (TB-QC MD), and Ab Initio MD (AIMD). Classical MD provides a foundation for simulating large-scale systems but lacks the accuracy for modeling chemical reactions. ReaxFF allows real-time bond breaking and formation simulations during CMP. TB-QC MD combines quantum accuracy with classical efficiency, enabling exploration of chemical reactions' effects on friction and material removal. AIMD directly calculates atomic interactions for precise depictions of chemical processes, although it is computationally expensive. MD simulations act as a "computational microscope," enhancing CMP and post-cleaning processes by quantifying interactions, material removal pathways, and contaminant desorption. Future research should address multi-scale modeling challenges, improve AIMD efficiency, and develop accurate potential functions to propel semiconductor manufacturing toward greater precision and efficiency.