Layer Shift Factor in Layered Hybrid Perovskites: Univocal Quantitative Descriptor of Composition–Structure–Property Relationships
Ekaterina I. Marchenko, Vadim Korolev, Artem Mitrofanov, Sergey A. Fateev, Eugene A. Goodilin, Alexey B. Tarasov
Abstract
The increasing interest of the scientific community in layered hybrid halide perovskites (LHHPs) as materials for innovative photovoltaic and optoelectronic applications has led to an unprecedented expansion of this family of compounds, reaching several hundred refined structures. Despite the unique structural diversity of LHHPs, traditional approaches of describing their structures, such as dividing into Dion–Jacobson (DJ) or Ruddlesden–Popper (RP) phases for most structures, are ambiguous and unquantifiable. Here, we introduced a quantitative layer shift factor (LSF) for a univocal classification and quantitative comparison of the structures. We also developed an algorithm for the automatic calculation of the LSF for such structures. We demonstrate the application of the proposed approach for an analysis of the correlations between the LSF and the band gap to reveal the “structure–property” relationships. Our study gives a simple and useful approach to classify either the layered perovskite-like structures or other layered compounds composed of layers of vertex-connected octahedra as a structural unit.