Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound

• Published in: Journal of molecular structure 2021-01, Vol.1224, p.129266, Article 129266
• Main Authors: Sayer, Imen, Dege, Necmi, Ghalla, Houcine, Moliterni, Anna, Naïli, Houcine
• Format: Article
• Language: English
• Subjects: Crystal structure; DFT calculations; Optical absorption; Photoluminescence; Pourbaix diagram
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.129266

•A new luminescent hybrid compound (C6H10N2)[SnCl6] was synthesized.•The optical band gap of the title compound is 3.56 eV.•The title compound exhibited strong green luminescence at 530 nm.•The density functional theory (DFT) studies are compared with the experimental data. In this research work, our central focus is upon a novel organic-inorganic hybrid material with an efficient broadband green light emission based on a tin halide (C6H10N2)[SnCl6] of the general formula AMX6 (A= Organic cation; M= Metal other than lead and X= Halogen). This compound was grown by slow evaporation technique in an aqueous solution and was characterized by X-ray diffraction, infrared spectroscopy (IR), UV-Visible (UV–Vis), photoluminescence technique and thermal analysis. X-ray investigation demonstrates that this compound crystallizes in the monoclinic system with the space group P21/c. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the title compound were theoretically carried out using density functional theory (DFT) with the Becke three parameter, Lee Yang Parr (B3LYP) and Los Alamos National Laboratory 2 Double-Z (LanL2DZ) (B3LYP/LanL2DZ) level. Calculated and experimental results go in good correlation. The optical study on (C6H10N2)[SnCl6] revealed two absorption bands with an energy gap equal to 3.56 eV. Photoluminescence measurements exhibited a strong emission at 530 nm at room temperature. [Display omitted]