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Continued miniaturization and increasingly exact requirements for thin film deposition in the semiconductor industry is driving the search for new effective, efficient, selective precursors and processes. The requirements of defect-free, conformal films, and precise thickness control have focused attention on atomic layer deposition (ALD). ALD precursors so far have been developed through a trial-and-error experimental approach, leveraging the expertise and tribal knowledge of individual research groups. Precursors can show significant variation in performance, depending on specific choice of co-reactant, deposition stage, and processing conditions. The chemical design space for reactive thin film precursors is enormous and there is urgent need for the development of computational approaches to help identify new ligand-metal architectures and functional co-reactants that deliver the required surface activity for next-generation thin-film deposition processes. In this paper we discuss quantum mechanical simulation (e.g. density functional theory, DFT) applied to ALD precursor reactivity and state-of-the-art automated screening approaches to assist experimental efforts leading toward optimized precursors for next-generation ALD processes.

Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)