Visible emission from a zero-dimensional tin-based organic-inorganic metal halide for luminescent devices: Experimental and theoretical investigation

•Crystal structure of a new (0D) organic-inorganic hybrid material, (C6H8N2)2SnCl6, is reported.•Optical (UV–visible) and photoluminescence investigations were conducted.•IR and Raman spectroscopies allowed for the understanding of its vibrational modes.•The band structure of the material was studied by computational method.•DOS and PDOS were conducted to elucidate luminescence mechanism in the (C6H8N2)2SnCl6. Low-dimensional tin-based halide perovskites are regarded as environmentally friendly alternatives to traditional lead-based perovskites, demonstrating potential for use as optoelectronic materials. Nonetheless, a comprehensive understanding of the structure-property relationship of these Sn(II)-based hybrids remains insufficient due to the limited number of materials in this group of compounds. Herein, we report a lead-free zero-dimensional (0D) tin chloride, (C6H8N2)2SnCl6, in which isolated [SnCl6]2− octahedrons are crystallized with organic cations, 1-allylimidazolium (C6H8N2)+. The Physical properties of the compound were fully characterized by single-crystal X-ray diffraction (SCXRD), IR spectroscopy, Raman, and SQUID. DFT calculations were used to determine the electronic structure of the crystal. The crystalline structure is sustained by intermolecular and intramolecular hydrogen bonds and offset π-π stacking interactions. IR and Raman studies show the presence of vibrational modes associated with both organic and inorganic functional groups. Magnetic moment characterization at room temperature reveals diamagnetic behavior with low susceptibility, while the presence of a weak ferromagnetic component is observed at low temperature. Upon photoexcitation at 382 nm, the bulk crystals exhibit broad-band red emission peaking at 672. The first principal calculations provide insight into the compound's physical properties through the electron density of state. The recognition of lead-free (C6H8N2)2SnCl6 and understanding the mechanism behind its red emission are crucial steps in understanding the connection between the structure and properties of 0D metal halide perovskites. [Display omitted]