Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Azimatu Fangnon*, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
20 Downloads (Pure)


The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering.

Original languageEnglish
Pages (from-to)12758-12765
JournalACS Applied Materials and Interfaces
Issue number10
Early online date2021
Publication statusPublished - 16 Mar 2022
MoE publication typeA1 Journal article-refereed


  • Bayesian optimization
  • coating
  • density functional theory
  • interface
  • level alignment
  • perovskite
  • surface
  • transport layer


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