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Optical Spectroscopic and Modeling Analyses of Cobalt Oxide Doped Boron Glass Matrix
Y.H. Elbashar, Shimaa. G. ElGabaly, M.R. Shehata and Diaa A. Rayan

Cobalt sodium zinc oxide borate glass samples with chemical composition 60 B2O3 , 30 ZnO, (10-x) Na2O, x Co3O4 , (where x= 0 (S0), 0.1 (S1), 0.2 (S2), 0.3 (S3), 0.4 (S4), 0.5 (S5) mol %) were prepared by the conventional melting technique. The impact of CO3O4 on the structure, physical and chemical properties of glass was investigated using XRD, density, UV – VIS spectroscopy techniques. The density and molar volume were measured by the Archimedes method. It turned out that the density and the molar volume increase with increasing cobalt oxide, doping material, content. The study data revealed that the glass samples can be used as an optical bandpass filter. It is possible because the optical bandgap energy can be controlled by the doping level. It decreases with the increasing cobalt oxide concentration. DFT quantum theory was used to construct model molecules for the studied structure. It allowed to calculate the bandgap energy as a function of the doping level and compare it with the experimental determinations.

Keywords: Density functional theory (DFT), borate glass, optical band gap energy, glass filters, cobalt oxide.