Monte Carlo simulations of the electrodeposition of copper from a sulfate solution in the presence of additives

A mechanistic model has been developed to study copper electrodeposition. The overall model consists of a 3D kinetic Monte Carlo model linked to a 1D finite difference. The Monte Carlo part of the model simulates the surface and solution near the surface. The 1D part of the model simulates the diffusion of species in the bulk solution. The model is capable of modeling a number of important mechanisms at the solid/solution interface including adsorption, desorption, incorporation, dissolution, bulk diffusion and surface diffusion. Species-species interactions are also able to be modeled by impeding or accelerating other reaction. Many species can be modeled including additives common in electrodeposition processes. The model is also capable of simulating complex substrate geometries including a trench.;Copper electrodeposition experiments were conducted for the validation of the model. The experiments were conducted on a Cu(111) surface in a solution of 0.5 M CuSO4 + 1.0 M H2SO4. AFM was used to image the deposits grown. The AFM results were used to performing scaling analysis of the interface width on the copper electrodeposits.;A simple copper deposition model was developed and compared to the experimental results in three ways, qualitative visual comparisons, scaling analysis of the interface width and current time curves. Parametric studies were performed to make observations about the modeled copper system. A hypothetical blocking additive was introduced into the model to see its effects on the deposition processes. The blocker additive was used to improve the filling of a trench by electrodeposition. The concentration and properties of the blocker were varied to see their effect on the trench filling. Additional hypothetical additive and multi additive systems also were tested including a surfactant, an accelerator and a multistage additive.