Atomistic studies of thin film growth

TL;DR

This paper reviews recent atomistic techniques for studying thin film growth, focusing on innovative kinetic Monte Carlo methods that analyze diffusion processes and compare results with experimental data.

Contribution

It introduces a new kinetic Monte Carlo approach using environment labeling and a closed database for atomistic diffusion processes in thin film growth.

Findings

Diffusion rates vary with cluster size and temperature.

The new techniques provide detailed insights into microscopic mechanisms.

Results align with experimental observations.

Abstract

We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes of the environment of the diffusing entity allows the development of a closed data base of 49 single atom diffusion processes for periphery motion. The activation energy barriers and diffusion paths are calculated using reliable manybody interatomic potentials. The application of the technique to the diffusion of 2-dimensional Cu clusters on Cu(111) shows interesting trends in the diffusion rate and in the frequencies of the microscopic mechanisms which are responsible for the motion of the clusters, as a function of cluster size and temperature. The results are compared with those obtained from yet another novel kinetic Monte Carlo technique in which an open data base of the energetics and diffusion paths of microscopic processes is continuously updated as needed. Comparisons are made with experimental data where available.