Synthesis of Sr1-xBaxBi2B2O7 glass ceramics: A study for structure and characterization using experimental techniques and DFT method

In this investigation, the synthesis of glass ceramics of Sr1-xBaxBi2B2O7 (for 0 ≤ x ≤ 1.0) and its structural, morphological and vibrational properties are presented. Sr1-xBaxBi2B2O7 glass ceramics are fabricated through standard melt-quenching method followed by annealing at temperatures below its glass transition temperature. The fabricated glass ceramic compounds are studied through X-ray diffraction technique for the structural characterization where the glass like nature with an indication of crystalline peak is observed. There is a shift in the observed peak with the increase in the barium concentration indicating the changing local crystal lattice parameters. The samples were studied through Scanning Electron Microscopic imaging to visualize its morphology, where it is evident that large grain are grown indicating mixed glassy and crystalline nature. The structure of synthesized glass ceramics was determined using quantum chemical calculations carried out by density functional theory (DFT) employing B3LYP functional in conjunction with SDD basis set. FTIR and Raman spectra were recorded and vibrational analysis of these materials was made using potential energy distribution (PED) obtained in DFT computations. NLO behaviour and HOMO-LUMO energies of these glass ceramics were also evaluated. [Display omitted] •Evaluated glass ceramic structure from XRD data and SEM.•Computed structure parameters are correlated with experimental counterparts.•Complete vibrational analysis from FTIR and Raman spectra is made using DFT.•NLO behaviour of the synthesized samples is investigated.•HOMO & LUMO energies and frontier molecular orbital gap are determined.