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

oleh: Jun Li, Shuyue Xie, Ming Pang, Jiacheng Zhu, Jinting Wu, Yongdi Zhang, Bo Zhang

Format: Article
Diterbitkan: MDPI AG 2023-12-01

Deskripsi

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<sub>2</sub>-4,4′-dpa]Ag<sub>6</sub>I<sub>8</sub> (<b>1</b>). Compound <b>1</b> possesses a unique and complicated 3D [Ag<sub>6</sub>I<sub>8</sub>]<i><sub>n</sub></i><sup>2<i>n</i>−</sup> anionic architecture that was built up from the unusual hexameric [Ag<sub>6</sub>I<sub>13</sub>] secondary building units (SBUs). Research on optical properties indicated that compound <b>1</b> 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<sub>2</sub>-4,4′-dpa]Ag<sub>6</sub>I<sub>8</sub>, whose photocurrent densities (0.37 μA·cm<sup>−2</sup> for visible light and 1.23 μA·cm<sup>−2</sup> 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 <b>1</b> 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).