Title: A Reactive Force Field for Large Scale Simulations of Metal Halide Perovskites.
Speaker: Mike Pols (CCER)
Time: April 08, 2021, 10:00–11:00
Location: Online (MS Teams)
Abstract: Perovskite solar cells have amassed great attention over the recent years, mainly because of the high solar cell efficiencies that they result in. Nevertheless, the practical use of this type of solar cell is limited by their lacking long-term stability. Over the years many computational studies have been done to understand this complex material and aid in the development of stable perovskite solar cells. The bulk of these investigations were done using methods based on quantum mechanics (QM). However, the computational cost of QM methods is high, severely limiting the length and time scales of the systems that can be investigated. Molecular dynamics (MD) simulations have been successfully applied to simulate larger material systems and at longer time scales by making use of classical force fields (CFF). Nonetheless, the predefined connectivity in CFF makes them unsuited for the simulation of chemical reactions. A reactive force field (ReaxFF) is an extension to CFF by including a dynamic bond order that is calculated from the interatomic distances and allows for the simulation of bond breaking and formation. In this presentation I will outline my recent efforts towards the creation of the first ReaxFF description for metal halide perovskites and elaborate on the perovskite stability on the basis of simulations done with ReaxFF.