Molecular Dynamics Simulations Addressing Atomic-Scale Core Issues in Chemical Mechanical Polishing and Post-CMP Cleaning: A Concise Review
Chemical mechanical polishing (CMP) and post-CMP cleaning are critical steps in semiconductor manufacturing, requiring atomic-scale flatness and complete removal of contaminants. This review examines the use of molecular dynamics (MD) simulations to elucidate atomic-scale mechanisms underlying these processes, 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 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 reaction effects on friction and material removal. AIMD directly calculates atomic interactions for precise depictions of chemical processes, albeit with high computational cost. MD simulations act as a 'computational microscope', enhancing CMP and postcleaning processes by quantifying interactions, material removal pathways, and contaminant desorption. Future research should address multiscale modeling challenges, improve AIMD efficiency, and develop accurate potential functions to propel semiconductor manufacturing toward greater precision and efficiency.
