Chapter 9 Integrated Approach to Dielectric Film Growth Modeling: Growth Mechanisms and Kinetics

Abstract

Theoretical methods currently used and developed for the description of the epitaxial growth of dielectric and semiconductor thin films are considered. A multiscale approach to film growth modeling is formulated. This approach includes ab initio calculations of the main gas-phase and surface reactions, estimation of the rate constants using transition state or RRKM theory, and kinetic modeling using the kinetic Monte Carlo (KMC) method or formal chemical kinetics. General aspects of quantum-chemical modeling are briefly discussed. Methods for calculating microscopic rate constants of gas–surface and surface reactions based on the transition state or RRKM theory are described in detail. The main aspects of atomistic simulation methods, such as molecular dynamics, Monte Carlo, and KMC in both the lattice and the dynamic versions, are discussed. A KMC method is supplemented with a dynamic relaxation procedure (KMC-DR) in the cases when it is necessary to model irregular growth (defect or amorphous films). Specific technical details of KMC and KMC-DR methods are discussed. A formal kinetic approach to the simulation of film growth is also given. As an example of the specific application of the multiscale techniques, the problem of ZrO2 ALD on an Si(100) substrate is considered. The simulation of ZrO2 film growth successfully predicts the structure and composition of the growing film, the formation of defects and accumulation of impurities in the growing film, and the ZrO2/Si(001) interface structure.