A1 Refereed original research article in a scientific journal

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




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

PublisherAmerican Chemical Society

Publication year2022

JournalACS Applied Materials and Interfaces

Journal name in sourceACS Applied Materials and Interfaces

Volume14

Issue10

First page 12758

Last page12765

DOIhttps://doi.org/10.1021/acsami.1c21785

Web address https://pubs.acs.org/doi/10.1021/acsami.1c21785

Self-archived copy’s web addresshttps://research.utu.fi/converis/portal/detail/Publication/175106105


Abstract

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.

© 2022 The Authors. Published by American Chemical Society.


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