Layer shift factor in layered hybrid perovskites -- univocal quantitative descriptor of composition-structure-property relationships

TL;DR

This paper introduces a quantitative layer shift factor (LSF) for classifying layered hybrid halide perovskites, enabling clear structure-property analysis and advancing the understanding of their composition and electronic properties.

Contribution

The study develops a novel, univocal quantitative descriptor (LSF) and an automated algorithm for structure classification of layered hybrid perovskites.

Findings

LSF correlates with band gap variations

Provides a unified classification method for layered structures

Facilitates analysis of structure-property relationships

Abstract

Asceding interest of the scientific community in layered hybrid halide perovskites (LHHPs) as materials for innovative photovoltaic and optoelectronic applications led to unprecedented expansion of this family of compounds, reaching now 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 mostt 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 automatic calculation of the LSF for such structures. We demonstrate the application of the proposed approach for an analysis of correlations between LSF and band gap to reveal "structure-property" relationships. Our study gives a simple and useful approach to classify of either the layered perovskite-like structures or other layered compounds composed of layers of vertex-connected octahedra as a structural unit.