Monte carlo simulation of growth of PbTiO/sub 3/ oxide thin films

Abstract

At present, computer simulation has become an important researching tool for thin film growth as one of theory method, which can be used to understand the mechanism of thin film growth at atom level. Now, most of simulations about thin film growth are about two dimensional and the object of simulation is only one kind of atom, such as Cu, Al, or Si on different substrate, and the work about simulation of oxide thin film growth is much less. However, many oxide thin films are playing very important role in electronic application because of their unique properties as functional materials, so it need to better understand the growth kinetics of oxide thin films. A new model for simulation of the growth of PbTiO/sub 3/ (abbreviated as PTO) thin film basing on kinetic Monte Carlo method has been developed in this paper. A pack of simulation software for PTO was developed. From the simulation it is obtained that the deposition rate and the substrate temperature play a very important role in the initial process of growth of PTO thin film, and with the rising of the substrate temperature and the decreasing of deposition rate, the size of the initial nucleuses gets larger and the number of them in unit area gets less. And with advance of modern instrument, it's possible to get the morphology of ABO/sub 3/ structure thin films at its initial stage of growth by STM to test and improve our model. The related experimental work is at hands.