Kinetic Monte Carlo simulations of Ge-Sb-Te thin film crystallization

Simulation of atomic redistribution in Ge-Sb-Te (GST)-based memory cells during SET/RESET cycling is needed in order to understand GST memory cell failure and to design improved non-volatile memories. However, this type of atomic scale simulations is extremely challenging. In this work, we propose to use a simplified GST system in order to catch the basics of atomic redistribution in Ge-rich GST (GrGST) films using atomistic kinetic Monte Carlo simulations. Comparison between experiments and simulations shows good agreements regarding the influence of Ge excess on GrGST crystallization, as well as concerning the GST growth kinetic in GrGST films, suggesting the crystallized GST ternary compound to be off-stoichiometric. According to the simulation of atomic redistribution in GrGST films during SET/RESET cycling, the film microstructure stabilized during cycling is significantly dependent of the GST ternary phase stoichiometry. The use of amorphous layers exhibiting the GST ternary phase stoichiometry placed at the bottom or at the top of the GrGST layer is shown to be a way of controlling the microstructure evolution of the film during cycling. The significant evolution of the local composition in the amorphous solution during cycling suggests a non-negligible variation of the crystallization temperature with operation time.