(532f) Computer-Aided Precursor Design and Process Development for Nanostructured Film Deposition

Applications of computational chemistry and molecular simulation to precursor design and process development for nanostructured film deposition will be discussed. Both Atomic Layer Deposition (ALD) and Chemical Vapor Deposition (CVD) are used to fabricate ultrathin and conformal thin film structures for many semiconductor and thin film device applications. ALD is particularly advantageous for integrated circuit manufacturing which requires control of film structure in the nanometer or sub-nanometer scale. One of the bottlenecks for detailed kinetic model building for product and process development is reliable thermochemistry and reactivity estimation. A detailed understanding of the microkinetics for the gas-phase and surface chemistries of precursor decomposition will allow for optimizing reactor design and process conditions. First-principles reaction path analysis of decomposition mechanisms can significantly decrease experimental costs through initial virtual screening of both potential precursors and surface cleaning requirements. Simultaneously, these studies can also improve the fundamental understanding of precursor stability and surface reactivity. In this collection of studies, the results demonstrate how theoretical investigations are currently impacting precursor discovery and deposition understanding in industry.