Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866913730124578816 |
|---|---|
| author | Abdi, Gisya Gryl, Marlena Sławek, Andrzej Kowalewska, Ewelina Mazur, Tomasz Podborska, Agnieszka Mech, Krzysztof Zawal, Piotr Pritam, Anurag Kmita, Angelika Alluhaibi, Lulu Maximenko, Alexey Vijayakumar, Chakkooth Szaciłowski, Konrad |
| author_facet | Abdi, Gisya Gryl, Marlena Sławek, Andrzej Kowalewska, Ewelina Mazur, Tomasz Podborska, Agnieszka Mech, Krzysztof Zawal, Piotr Pritam, Anurag Kmita, Angelika Alluhaibi, Lulu Maximenko, Alexey Vijayakumar, Chakkooth Szaciłowski, Konrad |
| contents | This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine (4-Ampy), 4-methylpyridine (4-Mepy), 4-dimethyaminopyridine (4-Dmapy), and 4-pyridinecarbonitrile (4-CNpy) with different electron-donating and electron-withdrawing groups at the para position of the pyridine ring were employed. Crystallographic analysis reveals various bismuth iodide structures, including 1D chains and discrete 0D motifs. The optical band gap of these materials, identified via Diffuse reflectance spectroscopy (DRS) and verified with density functional theory (DFT) calculations, is influenced by the crystal packing and stabilising interactions. Through a comprehensive analysis, including Hirshfeld surface (HS) and void assessment, the study underscores the influence of noncovalent intermolecular interactions on crystal packing. Spectroscopic evaluations provide insights into electronic interactions, elucidating the role of electron donor and acceptor substituents within the lattice. Thermogravimetric differential thermal analysis (TG-DTA) indicates structural stability up to 250°C. Linear sweep voltammetry (LSV) reveals significant conductivity in the range of 10-20 mS/pixel at 298.15 K. X-ray absorption spectroscopy (XAS) at the Bi L3 edge indicates a similar oxidation state and electronic environment across all samples, underscoring the role of bismuth centres surrounded by iodides. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_08442 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes Abdi, Gisya Gryl, Marlena Sławek, Andrzej Kowalewska, Ewelina Mazur, Tomasz Podborska, Agnieszka Mech, Krzysztof Zawal, Piotr Pritam, Anurag Kmita, Angelika Alluhaibi, Lulu Maximenko, Alexey Vijayakumar, Chakkooth Szaciłowski, Konrad Materials Science Chemical Physics This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine (4-Ampy), 4-methylpyridine (4-Mepy), 4-dimethyaminopyridine (4-Dmapy), and 4-pyridinecarbonitrile (4-CNpy) with different electron-donating and electron-withdrawing groups at the para position of the pyridine ring were employed. Crystallographic analysis reveals various bismuth iodide structures, including 1D chains and discrete 0D motifs. The optical band gap of these materials, identified via Diffuse reflectance spectroscopy (DRS) and verified with density functional theory (DFT) calculations, is influenced by the crystal packing and stabilising interactions. Through a comprehensive analysis, including Hirshfeld surface (HS) and void assessment, the study underscores the influence of noncovalent intermolecular interactions on crystal packing. Spectroscopic evaluations provide insights into electronic interactions, elucidating the role of electron donor and acceptor substituents within the lattice. Thermogravimetric differential thermal analysis (TG-DTA) indicates structural stability up to 250°C. Linear sweep voltammetry (LSV) reveals significant conductivity in the range of 10-20 mS/pixel at 298.15 K. X-ray absorption spectroscopy (XAS) at the Bi L3 edge indicates a similar oxidation state and electronic environment across all samples, underscoring the role of bismuth centres surrounded by iodides. |
| title | Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.08442 |