Modeling and Optical Properties of P2O5-ZnO-CaO-Na2O Glasses Doped with Copper Oxide

Homogeneous sodium calcium phosphate glasses doped with copper ions having general composition 42P(2)O(5)-39ZnO-(16-x) Na2O-3CaO-xCu(2)O [x = 2, 4, 6, 8 and 10 mol%] were prepared using conventional melt-quench method. The influences of the amount of Cu2O on the structure, physical and chemical properties of the glasses were investigated using density, X-ray diffraction technique and UV-visible optical absorption. The density was measured by Archimedes method, molar volume (V-M) was calculated. It is found that density and molar volume show opposite trend by increasing Cu2O content. Analyses of the obtained results were considered in the frame of current theories. The obtained data reveal band pass filtering effect. Absorption data were used to determine the optical band gap (E-opt), the cut off in UV and IR regions. E-opt values for different glass samples are found to decrease with increasing Cu2O content. PM3 semiemperical quantum mechanical method is used to construct a model molecule for the studied structures. The structural features, thermal parameters and band gap energy were calculated at the same level of theory.