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 the current semiconductor manufacturing process. These processes require ensuring atomic-scale flatness and complete removal of contaminants. This review examines the use of molecular dynamics (MD) simulations to elucidate the atomic-scale mechanisms underlying CMP and postcleaning, 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 the effects of chemical reactions 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 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.