In this work we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching, surface recombination can dominate the reactivity of plasma species with the surface, which can lead to unfeasibly long exposure times to achieve full conformality inside nanostructures like high aspect ratio vias. Using a synthetic dataset based on simulations of PEALD, we train artificial neural networks to predict saturation times based on cross section thickness data obtained for partially coated conditions. The results obtained show that just two experiments in undersaturated conditions contain enough information to predict saturation times within 10% of the ground truth. A surrogate model trained to determine whether surface recombination dominates the plasma-surface interactions in a PEALD process achieves 99% accuracy. This demonstrates that machine learning can provide a new pathway to accelerate the optimization of PEALD processes in areas such as microelectronics. Our approach can be easily extended to atomic layer etching and more complex structures.

Interactive programming environments are powerful tools for promoting innovative network thinking, teaching science of complexity, and exploring emergent phenomena. This paper reports on our recent development of the deterministic random walk model in NetLogo, a leading platform for computational thinking, eco-system thinking, and multi-agent cross-platform programming environment. The deterministic random walk is foundational to modeling dynamical processes on complex networks. Inspired by the temporal visualizations offered in NetLogo, we investigated the relationship between network topology and diffusion saturation time for the deterministic random walk model. Our analysis uncovers that in Erd\H{o}s-R\'{e}nyi graphs, the saturation time exhibits an asymmetric pattern with a considerable probability of occurrence. This behavior occurs when the hubs, defined as nodes with relatively higher number of connections, emerge in Erd\H{o}s-R\'{e}nyi graphs. Yet, our analysis yields that the hubs in Barab\'{a}si-Albert model stabilize the the convergence time of the deterministic random walk model. These findings strongly suggest that depending on the dynamical process running on complex networks, complementing characteristics other than the degree need to be taken into account for considering a node as a hub. We have made our development open-source, available to the public at no cost at https://github.com/bravandi/NetLogo-Dynamical-Processes.

In this work we explore the application of deep neural networks to the optimization of atomic layer deposition processes based on thickness values obtained at different points of an ALD reactor. We introduce a dataset designed to train neural networks to predict saturation times based on the dose time and thickness values measured at different points of the reactor for a single experimental condition. We then explore different artificial neural network configurations, including depth (number of hidden layers) and size (number of neurons in each layers) to better understand the size and complexity that neural networks should have to achieve high predictive accuracy. The results obtained show that trained neural networks can accurately predict saturation times without requiring any prior information on the surface kinetics. This provides a viable approach to minimize the number of experiments required to optimize new ALD processes in a known reactor. However, the datasets and training procedure depend on the reactor geometry.