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Theoretical and Experimental Development of Bi/Sb Based Perovskites for Optoelectronic Applications

Project No.: 2021/43/B/ST5/01172

Principal investigator: Anna Gągor

We aim to address this problem in this project both by performing modeling and simulation as well as the experimental analysis. In this research project, we will develop the performance stability of perovskite solar cells using less toxic and reliable materials based on Bi and Sb elements instead of the conventionally used Pb toxic component in most perovskitebased solar cells. The conventional state of the art perovskite solar cells is made of Pb (lead) based perovskite materials which is extremely toxic and must be replaced with safer element for commercialization of perovskite solar cells. We will perform theoretical simulation analysis on Bi/Sb perovskite materials which will support the chemical processing. Our research will facilitate the development of more efficient and stable solar panels in near future.

Low-Dimensional Ferroelastic and Luminescent Hybrid Bismuth-Based Double Perovskites

Chemistry of Materials 37 (2025) 7125

The research team led by Prof. Anna Gągor, conducting studies on a new class of environmentally friendly hybrid bismuth(III)-based double perovskites—considered as alternative to widely used lead-based materials—synthesized and comprehensively characterized a new compound, (Pip)₂[KBiBr₆]. The results demonstrate that this material uniquely combines structural, ferroelastic, and optical properties.

The crystal structure consists of one-dimensional inorganic columns built from BiBr₆ octahedra and KBr6 polyhedra, separated by organic piperidinium cations. Near room temperature, the compound undergoes a reversible order–disorder phase transition, leading to a reduction of crystal symmetry and the formation of switchable ferroelastic domains. The mechanism of this transition is governed by the progressive ordering of Pip molecules and formation of hydrogen bonds at the organic–inorganic interface, as confirmed by structural, dielectric, and calorimetric studies.

The material also exhibits unusual luminescent properties, including high-energy excitonic emission and characteristic Bi³- related luminescence. DFT calculations confirmed that electron and hole transport in this system is largely of a local character. This achievement opens new perspectives for the design of low-dimensional functional materials combining ferroic and optoelectronic properties.