Crystal structure, computational study, optical and vibrational properties of a new luminescent material based on bismuth(III): (C10H28N4)[Bi2Cl10]

Development of new Bi-based perovskites with various structures offers considerable potential for lead-free solar cells and other optoelectronic devices as they retain the high-performing properties halide high power conversion efficiency improved long-term environmental device stability. This work addresses study a chlorobismuthate(III) hybrid compound chemical formula (C10H28N4)[Bi2Cl10], prepared at room temperature by slow evaporation method. The resulting crystals were investigated using Single Crystal X-ray diffraction, which gave an accurate crystal structure determination that allows searching role played intermolecular contacts in self-assembly Hirshfeld surface analysis. was additionally characterized FTIR Raman spectroscopies correlated Ab-initio calculations different levels theory. optical supports strong absorption visible region showing its luminescent character emission peaks falling blue near green regions. Natural bond orbital (NBO) suggest stability material attributed to energetically electronic transitions [Bi2Cl10]4- anion probably support interesting properties. shifting stretching modes assigned N–H groups belonging piperazine ring toward lower wavenumbers confirms well interactions observed NBO between Cl atoms these groups. bands detected below 300 cm?1 found perfect agreement characteristic isolated Bi2Cl10 anion, made up two [BiCl52?] units. TG-DTA analysis revealed decomposition 280°?. Frontier studies showed gap values low reactivity. Probably, inert mapped molecular electrostatic (MEP) predicted on could complete assignments this comparison organic inorganic species are also presented. HF/Lanl2dz n-hexane solution have evidenced increase reactivity changes positions intensities IR bands, NH3, NH CH2 modes, consequence those cation.