RESUMEN
The hydrothermal reaction of 2-MeIm (2-MeIm: 2-methylimidazole) with nickel sulfate hexahydrate in methanol afforded a mononuclear complex formulated as [Ni(SO4)(2-MeIm)2(H2O)3]·CH3OH (1). The title compound was described by X-ray single-crystal diffraction, thermal assessment, IR, and UV-vis spectroscopy. The crystal structure of 1 is composed of segregated [Ni(SO4)(2-MeIm)2(H2O)3] neutral entities and a solvent methanol molecule. Two (2-MeIm) ligands, a sulfate group, and a water molecule reside in the equatorial positions of the vertices in this 6-fold coordination. Two aqua ligands lay in the apical positions, resulting in a subtly distorted octahedral framework, as was supported by spectroscopic analysis. The complex's self-assembly is firmly governed by robust O-H···O/N-H···O interactions. Further details on these bonds have been furnished via Hirshfeld surface scrutiny and 2D fingerprint plots. As proven by TGA/DSC analysis, raising the temperature of 1 above 60 °C instigates progressive decomposition stages, which culminates in the production of metal oxide as the ultimate product at 700 °C. The optical analysis suggests the dielectric nature of the material with large direct and indirect gap energies of 5.25 and 4.96 eV, respectively. The results of magnetic studies suggest that 1 undergoes a transition to a magnetically ordered state below 6 K.
RESUMEN
Crystals of the new organic-inorganic material (DAP-H2)[CuBr4] (1); (DAP = hexahydrodiazepine (C5H14N2)) were successfully synthesized by slow evaporation and characterized by single-crystal X-ray diffraction, infrared spectroscopy, thermal analysis, UV-Vis-NIR diffuse reflectance spectroscopy, and magnetic measurements. X-ray investigation demonstrates that 1 crystallizes in the monoclinic space group C2/c. The supramolecular crystal structure of 1 is guided by several types of hydrogen bonding which connect anions and cations together into a three-dimensional network. The optical band gap was determined by diffuse reflectance spectroscopy to be 1.78 eV for a direct allowed transition, implying that it is suitable for light harvesting in solar cells. The vibrational properties of this compound were studied by infrared spectroscopy, while its thermal stability was established by simultaneous TGA-DTA from ambient temperature to 600 °C. The study of the photoresponse behavior of an optoelectronic device, based on (C5H14N2)[CuBr4], has shown a power conversion efficiency (PCE) of 0.0017%, with J sc = 0.0208 mA/cm2, V oc = 313.7 mV, and FF = 25.46. Temperature dependent magnetic susceptibility measurements in the temperature range 1.8-310 K reveal weak antiferromagnetic interactions via the two-halide superexchange pathway [2J/k B = -8.4(3) K].
RESUMEN
A one dimensional (1D) perovskite-type (C6H7NBr)3[CdBr5] (abbreviated 4-BAPC) was synthesized by slow evaporation at room temperature (RT). 4-BAPC crystalizes in the monoclinic system with the space group P21/c. The 1D inorganic chains are formed by corner sharing CdBr6 octahedra. Thermal measurement shows that 4-BAPC is stable up to 190 °C. Optical characterization demonstrates that the grown crystal is an indirect bandgap material with a bandgap value of 3.93 eV, which is consistent with theoretical calculations. The electronic structure, calculated using density functional theory, reveals that the valence band originates from a combination of Br-4p orbitals and Cd-4d orbitals, whereas the conduction band originates from the Cd-5s orbitals. The photoluminescence spectroscopy shows that the obtained material exhibits a broad-band white light emission with extra-high CRI of 98 under λ exc = 380 nm. This emission is mainly resulting from the self-trapped exciton recombinations within the inorganic CdBr6 octahedron, and the fluorescence within the organic conjugated ammonium salt.
RESUMEN
In this work, we report two zero-dimensional Cd-based hybrid compounds, denoted CdACP and CdODA, where the Cd atoms adopt tetrahedral geometry. The optical analysis reveals that these materials are classified as wide-gap semi-conductors which makes them suitable for optoelectronic applications. The photoluminescence analysis proves the wavelength dependent white-light emission behavior of the investigated materials. The structural-optical property studies show that, thanks to the heavy halide effect, the CdACP exhibits both fluorescence and room temperature phosphorescence through harvesting triplet states. Meanwhile, in contrast to CdACP, the white light emission from CdODA is purely fluorescence in nature. In fact, within CdODA, both C-Hâ¯π and N-Hâ¯N interactions facilitate the intramolecular proton transfer (ESIPT) between the different cations which leads to ultra-fast fluorescence through excited state ESIPT. Under sub-gap excitations, the inorganic sub-lattice is responsible for the blue-green emission through the STE mechanism, while the organic cations contribute by an intense red emission.