Structural and Optical Characterization of a New Tetra- and Hexa-Coordinated Cd-Based Hybrid Compound with White Light Emission
Source abstract
Abstract
The present paper deals with a new two-in-one zero-dimensional (0D) organic–inorganic hybrid compound namely (C6H10N2)4[CdBr6][CdBr4]2. This molecular crystal structure contains isolated CdBr4 tetrahedra and CdBr6 octahedra. The optical characterization by UV–Vis–NIR spectroscopy shows that the (C6H10N2)4[CdBr6][CdBr4]2 exhibits a large gap energy of 4.97 eV. Under UV excitation, this hybrid material shows a bright cold white light emission (WLE) at room temperature. The photoluminescence (PL) analysis suggests that the WLE originates from the organic molecules. Density of states (DOS) analysis using the density functional theory (DFT) demonstrates that the calculated HOMO(Br)→LUMO(organic) absorption transition (4.1 eV) does not have significant intensity, while, the transition involving the valence band (VB) and the second and third conduction bands (CB) around 5 eV are allowed, which is in good agreement with the experimental gap value. The interesting theoretical result is that the LUMO(organic)→HOMO(Br) emission is allowed, which confirms the important role of the organic molecule in the emission mechanism, in good agreement with the experimental PL analysis.
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Research context
OpenAlex topics: Perovskite Materials and Applications · Quantum Dots Synthesis And Properties · Luminescence and Fluorescent Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratory Physico Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences of Sfax, Sfax University, Sfax 3000, Tunisia
Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche ‘‘Giulio Natta’’ (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy
Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 5701, Riyadh 11432, Saudi Arabia
Research Laboratory of Catalysis and Materials for Environment and Processes, University of Gabes, City Riadh Zerig, Gabes 6029, Tunisia
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