(398c) Ab Initio Simulations of Surface Chemistry for Thin Film Growth of Electronic Materials

The use of density functional theory has become a widespread tool for the simulation of chemical processes in electronic materials processing. However, despite its widespread use, best practices for the use of computational chemical methods is not yet codified. The author will present several examples of the use of electronic structure theory to predict the surface chemistry for electronic materials processing including atomic layer deposition, area-selective atomic layer deposition, oxidation, nitridization and organic functionalization of semiconductors.