Plasma is used a lot for microelectronics (and materials science) applications. About half of the many steps needed for microchip fabrication are based on plasma technology, like surface etching, coating deposition, etc. Furthermore, plasma is also extensively used for surface treatment and deposition of a large variety of coatings, and for the growth of nanomaterials, such as carbon nanotubes and graphene. For the microelectronics applications, we use a hybrid Monte Carlo – fluid model to describe the plasma chemistry and plasma-surface interactions in plasma reactors used for etching and film deposition. Recently, we focus mainly on cryogenic plasma etching.
We also perform classical molecular dynamics (MD) simulations for plasma-surface interactions, typically for nanotechnological applications. Indeed, since many years, plasma-based surface modification has very important technological applications, such as for instance the production of materials with superior properties in terms of e.g., reduced wear, increased resistance against corrosion, biocompatibility and improved mechanical and optical properties. Our current interest in this area goes primarily to modelling the growth of carbon nanotubes (CNTs) and the oxidation of silicon surfaces and silicon nanowires on the atomic scale. Additionally, classical MD simulations are also employed to simulate the plasma-phase growth of nanoclusters, cryogenic etching of silicon as well as high-density plasma graphite etching.
Moreover, we also extensively use density functional theory (DFT) calculations to determine the theoretically optimal structure of bimetallic nanocatalysts for CNT growth and the computational design of nanoclusters for dry reforming of methane. DFT calculations are also used to study the growth and stability of gold nanoclusters.