Van Marum Colloquium: Understanding Surfaces and Interfaces from the Atomic Scale – Applications to Batteries and Semiconductors
- Wednesday 3 May 2023
2333 CC Leiden
In almost all device applications, the performance is dominated by defect, surface, and interface effects, and often a combination of all three depending on the application of interest. In this talk, I will present the state-of-the-art modelling approaches in each case and their inherent limitations. These are then combined to give a computational materials design framework which is then applied, in tandem with experiment, to characterize, derive a merit framework and finally optimize for the desired application. Examples for this approach is given in the context of the battery and semiconductor industry. Firstly, we will see how the performance limiting dendrite formation is influenced by surface defects in graphene, and then extend this treatment to understand the initial stages of the solid electrolyte interphase (SEI) formation on hard carbon surfaces. Applying the approach to fully inorganic systems, I will then show how we can model silicon-based interfaces away from the battery field, focusing on the 4H-SiC|SiO2 and TiN|a-SiO2 interfaces, taking into account both crystalline and amorphous systems.