Ab Initio simulations have become widely used tools in the materials and chemistry communities for predicting molecular and materials properties and for studying atomistic processes. In this talk we will give an overview of how these methods have been used to understand ALD from an atomistic viewpoint and what you can learn from simulations. We will also discuss the limits of quantum chemistry and provide guidelines for those interested in using simulations to study ALD. Examples from our past and current work as well as that of others will be used to illustrate the application of these methods to describe surface reactions relevant to ALD of electronic materials as well as to predict the properties of ALD films and their interfaces.

Ab initio simulations of ALD mechanisms and the properties of ALD films

243rd National Meeting (2012)

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