Synthesis, structure, and luminescence properties of a 0D organic-inorganic cadmium iodide: Combined experimental and theoretical approach

Simple item page
dc.contributor.authorFandouli, Amna
dc.contributor.authorBen Hamadi, Naoufel
dc.contributor.authorGuesmi, Ahlem
dc.contributor.authorSanudo, E. Carolina
dc.contributor.authorZarate, Ximena
dc.contributor.authorTorres, Mario -Saavedra
dc.contributor.authorSchott, Eduardo
dc.contributor.authorHouas, Ammar
dc.contributor.authorRayes, Ali
dc.date.accessioned2025-01-20T16:15:26Z
dc.date.available2025-01-20T16:15:26Z
dc.date.issued2024
dc.description.abstractHybrid organic-inorganic metal halide materials with zero-dimensional (0D) structures have emerged as a captivating field of research due to their distinctive electronic properties and remarkable broadband emission characteristics. In this study, we successfully synthesized a novel hybrid cadmium iodide compound, (BZA)2CdI4. H2O (BZA+: benzylammonium), in the form of single crystals employing the solvent-evaporation method. The room temperature single-crystal X-ray diffraction analysis revealed that (BZA)2CdI4.H2O possesses a typical 0D crystal structure, where (CdI4)2- anions are spatially isolated and surrounded by (BZA)+ cations and H2O molecules. The crystal packing is intricately governed by various non-covalent intermolecular interactions, including 7C-7C stacking interactions, N-H...I, N-H...O, and O-H...I hydrogen bonds, quantified through Hirshfeld surface analysis. Thermal analysis further demonstrated that the removal of water molecules in the crystal lattice yields a dehydrated phase of (BZA)2(CdI4). Upon 330 nm irradiation, the title compound displayed a broad bluish-white light emission, featuring a primary band at 430 nm and a secondary band at 500 nm. Based on photoluminescence spectra measurements and density functional theory (DFT) calculations, the dual-band emission is assigned to the emission of (BZA)+ organic cations and to excitons confined in the [CdI4]2- isolated inorganic tetrahedron, respectively. Interestingly, the presence of isolated molecular units in the 0-D structure results in strongly localized charges and bluish-white light emission with Commission International de l'Eclairage (CIE) colour coordinates (0.23, 0.28). These results confirm the promise of 0D metal-halide hybrids with dual-band emission as luminescent materials for solid-state lighting.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.molstruc.2024.138683
dc.identifier.eissn1872-8014
dc.identifier.issn0022-2860
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.138683
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90494
dc.identifier.wosidWOS:001250157500001
dc.language.isoen
dc.revistaJournal of molecular structure
dc.rightsacceso restringido
dc.subject0D organic metal halides
dc.subjectX-ray diffraction
dc.subjectHirshfeld surface analysis
dc.subjectThermal analysis
dc.subjectOptical absorption
dc.subjectPhotoluminescence properties
dc.subjectDFT calculations
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleSynthesis, structure, and luminescence properties of a 0D organic-inorganic cadmium iodide: Combined experimental and theoretical approach
dc.typeartículo
dc.volumen1314
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas