Conclusions and outlook
Atomic scale modelling of ALD and application to ultra-thin oxIdes

Today, atomic-scale simulation accompanies a new technological era in which the development of miniaturized technologies is supported by more powerful characterization and prediction tools. In this article, we use a few illustrative examples to show some of the essential contributions of atomic-scale modeling and simulation, not only in terms of modeling strategy, but also in terms of synergy with experience and characterization of materials deposited in thin films. Two essential elements of this methodology are quantum models of the Electron Density Functional type and the Kinetic Monte Carlo technique. DFT enables us to build up in-depth, solid knowledge of the chemistry of microscopic events (elementary mechanisms) brought into play during processes, and to guide the choice of precursors. In a bottom-up approach, this information then forms the basis for phenomenological models. Kinetic...