Microscopic modeling and optimal operation of plasma enhanced atomic layer deposition

Plasma enhanced atomic layer deposition (PEALD) is one of the most widely adopted deposition methods used in the semiconductor industry. It is chosen largely due to its superior ability to produce ultra-thin high-k dielectric films, which are needed for the further miniaturization of microelectronic devices with the pace of Moore's Law. In contrast to the traditional thermal atomic layer deposition (ALD) method, PEALD allows for high deposition growth per cycle (GPC) under low operating temperature with the help of high energy plasma species. Despite the experimental effort in finding new precursors and plasmas, the detailed surface structures and reaction mechanisms in various PEALD processes remain hard to understand because of the limitation of current in-situ monitoring techniques and the deficiency of the first-principles based analysis. Therefore, in this work, an accurate, yet efficient kinetic Monte Carlo (kMC) model and an associated machine learning (ML) analysis are proposed to capture the surface deposition mechanism and to propose optimal operating conditions of the HfO2 thin-film PEALD using tetrakis-dimethylamino-Hafnium (TDMAHf) and oxygen plasma. Density Functional Theory (DFT) calculations are performed to obtain the key kinetic parameters and the structural details, subsequently employed in the kMC model. After the kMC model is validated by experimental data, a database is generated to explore a variety of precursor partial pressure and substrate temperature combinations using the kMC algorithm. A feed-forward Bayesian regularized artificial neural network (BRANN) is then constructed to characterize the input-output relationship and to investigate the optimal operating conditions. (C) 2020 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.