Band Gap and Topology of 1D Perovskite-Derived Hybrid Lead Halide Structures

The unprecedented structural flexibility of hybrid halide perovskites is accompanied by a wide range of useful optoelectronic properties, causing a high interest in this family of materials. However, there are no systematic studies yet on the relationships between the topology of structures derived of chain 1D hybrid halide perovskites and their optoelectronic properties such as the band gap as already reported for 3D and 2D hybrid halide perovskites. In the present work, we introduce a rational classification of hybrid lead iodide 1D structures. We provide a theoretical assessment of the relationship between the topology of 1D hybrid halide perovskite-derived structures with vertex-connected octahedra and show that the distortions of geometry of the chains of PbI6 octahedra are the main parameters affecting the band gap value while the distance between the chains of vertex-connected octahedra has a minor effect on the band gap.

Automated summary

The unprecedented structural flexibility and useful optoelectronic properties of hybrid halide perovskites have sparked high interest. However, there is a lack of systematic studies on the relationships between the topology of 1D hybrid halide perovskite-derived structures and their optoelectronic properties. This work introduces a rational classification of 1D hybrid lead iodide structures and shows that the distortions of PbI6 octahedral chains are the main parameters affecting the band gap, while the distance between the chains has a minor effect.