First principles modelling of the deposition process for high-K dielectric films

As new material sets are introduced into silicon processing, and as Moore's law drives transistor dimensions towards atomic scales, new approaches are required to technology computer aided design for process and device simulation. To simulate the deposition process for high-k dielectrics, we present a design tool that is based on first principles calculations of the atomic-scale structure and reactivity, linked to the deposition process by suitably chosen values of the chemical potential. Layers of Al 2 O 3 alumina are routinely grown on silicon for electronics applications by atomic layer deposition using AlMe 3 and H 2 O precursors, but the underlying reaction mechanisms are poorly understood. We therefore simulate the deposition process, using the basal surface of corundum as a model substrate, which yields insights into precursor coverage and the cycles of film growth.