| Autor: |
Pinky, Tamanna, Popy, Dilruba A., Zhang, Zheng, Jiang, Jie, Pachter, Ruth, Saparov, Bayram |
| Zdroj: |
Inorganic Chemistry; January 2024, Vol. 63 Issue: 4 p2174-2184, 11p |
| Abstrakt: |
Recently, all-inorganic copper(I) metal halides have emerged as promising optical materials due to their high light emission efficiencies. This work details the crystal structure of the two hybrid organic–inorganic metal halides [(CH3)3SO]M2I3(M = Cu and Ag) and their alloyed derivatives [(CH3)3SO]Cu2–xAgxI3(x= 0.2; 1.25), which were obtained by incorporating trimethylsulfoxonium organic cation (CH3)3SO+in place of Cs+in the yellow-emitting all-inorganic CsCu2I3. These compounds are isostructural and centrosymmetric with the space group Pnma, featuring one-dimensional edge-sharing [M2I3]−anionic double chains separated by rows of (CH3)3SO+cations. Based on density functional theory calculations, the highest occupied molecular orbitals (HOMOs) of [(CH3)3SO]M2I3(M = Cu and Ag) are dominated by the Cu or Ag d and I p orbitals, while the lowest unoccupied molecular orbitals (LUMOs) are Cu or Ag s and I p orbitals. [(CH3)3SO]Cu2I3single crystals exhibit a semiconductor resistivity of 9.94 × 109Ω·cm. Furthermore, a prototype [(CH3)3SO]Cu2I3single-crystal-based X-ray detector with a detection sensitivity of 200.54 uCGy–1cm–2(at electrical field E= 41.67 V/mm) was fabricated, indicating the potential use of [(CH3)3SO]Cu2I3for radiation detection applications. |
| Databáze: |
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