A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations

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dc.contributor.authorMsaoura, Selma
dc.contributor.authorBenito, Monica
dc.contributor.authorMolins, Elies
dc.contributor.authorKhirouni, Kamel
dc.contributor.authorZarate, Ximena
dc.contributor.authorSaavedra-Torres, Mario
dc.contributor.authorSchott, Eduardo
dc.contributor.authorHouas, Ammar
dc.contributor.authorRayes, Ali
dc.date.accessioned2025-01-20T17:10:53Z
dc.date.available2025-01-20T17:10:53Z
dc.date.issued2024
dc.description.abstractLow-dimensional organic-inorganic hybrid Bi(III) halides, with organic N, O-heterocycles, are promising solid -state photoluminescent materials, but are underexplored. In this work, we present the synthesis and charac-terization of a novel bismuth (III) hybrid salt, namely (C8H12NO)(4)[Bi2Cl10] (referred as (1)). (1) was synthesized using a solvent-evaporation method and extensively characterized using various techniques. The crystal structure of (1) was determined to be zero-dimensional (0D). In this structure, the individual bioctahedral [Bi2Cl10](4-) dimers, which share edges, are completely isolated from each other. These dimers are separated by large 4-methoxybenzylammonium cations (C8H12NO)(+). The latter are crucial for the crystal structural stability by balancing [Bi2Cl10](4-) dimer charges and maintaining overall integrity. Solid-state diffuse reflectance UV-Vis spectrum demonstrates that (1) is a semiconductor with a band gap of 3.32 eV. Its photoluminescence spectrum exhibits intense blue emission when exposed to UV light, with CIE chromaticity coordinates of (0.22, 0.21). Theoretical calculations suggest that the emission with multiple centers originates both from a charge transition between (C8H12NO)(+) and Bi2Cl104- ions and from excited-state proton transfer (ESPT) processes related to fluo-rescence properties. These ESPT processes occur through C-H center dot center dot center dot pi and C-H center dot center dot center dot O intermolecular hydrogen bonding between the organic cations.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.molstruc.2023.137040
dc.identifier.eissn1872-8014
dc.identifier.issn0022-2860
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.137040
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/91142
dc.identifier.wosidWOS:001124147800001
dc.language.isoen
dc.revistaJournal of molecular structure
dc.rightsacceso restringido
dc.subjectCrystal structure
dc.subjectOptical properties
dc.subjectBismuth (III) halide
dc.subjectHirshfeld surface analysis
dc.subjectThermal stability
dc.subjectDFT calculations
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleA new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations
dc.typeartículo
dc.volumen1298
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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