(256b) Boosting Hybrid 2D Perovskite Stability through Computational Screening of Ligand Chemistries

2D hybrid perovskite materials are attractive from the perspective of providing a much larger design space of organic ligand chemistries in comparison with bulk 3D materials. Likewise, many recent reports have highlighted how tuning the ligand chemistry can impact the opto-electronic properties and stability profiles of the resulting 2D materials. In this talk, we’ll describe how we have implemented a high-throughput molecular simulation framework to screen prospective ligand chemistries for synthesizability and stabilization of the perovskite lattice. Using this framework, we have been able to characterize tens of thousands of perovskite materials and establish some novel design rules for ligand chemistries. We will also present a few case studies of materials that have been synthesized and tested in response to this effort.