First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

: The main stability and performance issues of perovskite solar cells arise from the interfaces between the perovskite and the hole transport material. Here we address these interface issues by means of state-of-the-art first-principles calculations, providing new insights into charge transfer times and mechanisms and how they depend on the perovskite chemical composition and local interfacial environment.