Conclusion
Understanding ALD Through Modeling

Modeling of atomic-layer deposition has gradually established itself as a fully multiscale field, capable of linking the elementary chemistry of precursor/surface interactions to the overall performance of the process. This overview shows that its contribution is no longer limited to the interpretation of a few isolated reaction mechanisms: it now provides a coherent framework for understanding layer growth, interface formation, transport phenomena, and the impact of operating parameters. In this sense, modeling has profoundly contributed to the transition from a still largely empirical approach to ALD to a more rational and mechanistic one.

One of the key lessons is that no single level of description is sufficient on its own. First-principles calculations remain essential for identifying reaction pathways, estimating activation barriers, and analyzing the chemical...