Title: Interfaces in Perovskite Devices through the Lens of DFT
Speaker: Sofia Apergi (TU/e Applied Physics)
Time: June 23, 2022, 10:00–11:00
Location: Hybrid: TU/e (Flux 3.256) and online (MS Teams)
Abstract: In optoelectronic devices consisting of multiple layers of different materials, understanding the properties and phenomena that take place at surfaces and interfaces is of great importance. Such studies are quite challenging for either theory or experiment alone because the complex interplay of the materials properties is decisive for the device performance. The combination of DFT with experiments is an indispensable tool, where DFT can provide atomistic insights, which either explain experimental observations or make predictions to guide experiments. Here, several interfaces between metal halide perovskites and metal oxides present in perovskite devices will be presented. Through these examples it will be demonstrated that with DFT a variety of surface features can be derived, such as chemical reactivity, stability, and electronic properties. The observations made based on DFT results provide important information for the interpretation of experiments and materials engineering strategies to improve the functionality of these interfaces in devices.