Impact of Dihedral Angle in Conjugated Organic Cation on the Structures and Properties of Organic‐Inorganic Lead Iodides

Chandra Patra, Bidhan; Wan, Ruichen; Moore, Curtis E.; Wu, Yiying

doi:10.1002/chem.202402535

Title: Impact of Dihedral Angle in Conjugated Organic Cation on the Structures and Properties of Organic‐Inorganic Lead Iodides

Journal Article · 03 December 2024 · Chemistry - A European Journal

DOI: https://doi.org/10.1002/chem.202402535 · OSTI ID:2479952

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Department of Chemistry and Biochemistry The Ohio State University Columbus, Ohio 43210 United States

Abstract Conjugated organic cations are intriguing for organic‐inorganic halide perovskites due to their direct participation in the optoelectronic properties of hybrid materials. In conjugated cations, the dihedral angle, or torsion angle, between adjacent aromatic rings is a critical secondary structural element. This angle influences not only the shape of the cations but also the overlap between the π‐orbitals on adjacent rings, thereby affecting their electronic properties. Understanding how variations in the dihedral angle impact the structure and properties of hybrid organic‐inorganic metal halides (HOIMHs) is fundamentally important. In this study, we utilized 2,2′‐dimethyl bipyridinium as the organic cation, reacting it with PbI₂ to form hybrid lead iodides. Remarkably, variations in the dihedral angle between the two pyridinium rings resulted in the formation of two distinct crystal structures with different band gaps. Our findings demonstrate that manipulating the dihedral angle offers a novel approach to controlling the structures and properties of hybrid metal halides with conjugated cations.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-07ER46427

OSTI ID:: 2479952

Journal Information:: Chemistry - A European Journal, Journal Name: Chemistry - A European Journal Journal Issue: 2 Vol. 31; ISSN 0947-6539

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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