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A New 3D Iodoargentate Hybrid: Structure, Optical/Photoelectric Performance and Theoretical Research.

Jun LiShuyue XieMing PangJiacheng ZhuJinting WuYongdi ZhangBo Zhang
Published in: Molecules (Basel, Switzerland) (2023)
The explorations of new three-dimensional (3D) microporous metal halides, especially the iodoargentate-based hybrids, and understanding of their structure-activity relationships are still quite essential but full of great challenges. Herein, with the aromatic 4,4'-dpa (4,4'-dpa = 4,4'-dipyridylamine) ligands as the structural directing agents, we solvothermal synthesized and structurally characterized a novel member of microporous iodoargentate family, namely [H 2 -4,4'-dpa]Ag 6 I 8 ( 1 ). Compound 1 possesses a unique and complicated 3D [Ag 6 I 8 ] n 2 n - anionic architecture that was built up from the unusual hexameric [Ag 6 I 13 ] secondary building units (SBUs). Research on optical properties indicated that compound 1 exhibited semiconductor behavior, with an optical band gap of 2.50 eV. Under the alternate irradiation of light, prominent photoelectric switching abilities could be achieved by compound [H 2 -4,4'-dpa]Ag 6 I 8 , whose photocurrent densities (0.37 μA·cm -2 for visible light and 1.23 μA·cm -2 for full-spectrum) compared well with or exceeded those of some high-performance halide counterparts. Further theoretical calculations revealed that the relatively dispersed conduction bands (CBs) structures in compound 1 induced higher electron mobilities, which may be responsible for its good photoelectricity. Presented in this work also comprised the analyses of Hirshfeld surface, powder X-ray diffractometer (PXRD), thermogravimetric measurement, energy-dispersive X-ray spectrum (EDX) along with X-ray photoelectron spectroscopy (XPS).
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