Synthesis, Structure, Photoluminescent and Semiconductor Properties of, and Theoretical Calculations for, a Novel Zinc Complex

Abstract

A novel zinc complex [Zn3(2,2′-bi-1H-imidazole)2(1H-biimidazole)2(SO4)2] n has been synthesised through a solvothermal reaction and structurally characterised by single-crystal X-ray diffraction. It has a one-dimensional chain-like structure with both tetrahedral and square pyramidal zinc atoms. A three-dimensional supramolecular framework is constructed through hydrogen-bonding interactions. Photoluminescence shows that the complex displays an emission in the blue region of the light spectrum that time-dependent density functional theory calculations reveal can be attributed to ligand-to-ligand charge transfer. Solid-state diffuse reflectance measurements show the existence of a narrow optical band gap of 2.08 eV.