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The protection of halide perovskites is important for the performance andstability of emergent perovskite-based optoelectronic technologies. In thiswork, we investigate the potential inorganic protective coating materials ZnO,SrZrO3, and ZrO2 for the CsPbI3perovskite. The optimal interface registries areidentified with Bayesian optimization. We then use semi-localdensity-functional theory (DFT) to determine the atomic structure at theinterfaces of each coating material with the clean CsI-terminated surface andthree reconstructed surface models with added PbI2and CsI complexes. For thefinal structures, we explore the level alignment at the interface with hybridDFT calculations. Our analysis of the level alignment at the coating-substrateinterfaces reveals no detrimental mid-gap states, but substrate-dependentvalence and conduction band offsets. While ZnO and SrZrO3act as insulators onCsPbI3, ZrO2 might be suitable as electron transport layer with the rightinterface engineering.

Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study