Influence of Cerium oxide on the structural aspects of soda-lime aluminosilicate glasses synthesized by sol-gel route

Soda-lime aluminosilicate glasses containing different mole fractions of cerium oxide (1–10 mol.%) with a nominal composition 2xCeO2-45SiO2-15Al2O3-(20-x)Na2O-(20-x)CaO were successfully synthesized via sol-gel route. Structural and role of cerium addition were investigated via X-ray diffraction (XRD), Fourier transforms infrared (FT-IR), Raman spectroscopic, and Photoluminescence techniques. All investigated glasses show a broad diffraction band (amorphous halo) pointing to the long-range structural disorder and amorphous nature of the as-synthesized glass powder. Raman and Fourier transform infrared spectral data indicate that CeO2 plays a crucial role (network modifier) in the main soda-lime aluminosilicate network. The building groups were Qn retraced by a simple deconvolution analysis technique (DAT) and the exchange among Q3 and Q2 species can be described simply in terms of interchange in the former arrangements Si2O52− (Q3) → SiO32− (Q2), this exchange occurs with high concentrations of cerium oxide in glasses matrix. Undoped and doped soda-lime aluminosilicate photoluminescence characteristics were analyzed. PL spectrum of the undoped sample reveals significant bands caused by Na, Ca, and Al ions in silicate glasses; once the doped cerium ion was added to the glasses, two bands formed at 690 and 538 nm, which are attributed to the well-known 5d-4f cerium emission band. Computational density functional theory (DFT) was applied for a single building block of the glass network using Becke three-parameter hybrid functional (B3LYP) correlation adopting the electron core potential basis set (3-21G) was used.