Combined DFT, Deconvolution Analysis for Structural Investigation of Copper -doped Lead Borate Glasses

Abstract

Samples from binary lead borate glass system doped with minor quantities of copper have been prepared by conventional melt-annealing technique. X-ray diffraction (XRD) has been used to prove the amorphous nature of prepared glasses. Structural and optical properties were investigated using FTIR and UV-vis. Spectroscopic investigations were ap- proved using density function theory (DFT) calculations. Deconvolution analysis technique (DAT) combined with DFT technique were employed to interpret both of the theoretical and experimental IR data of this glass system and their agreement. Experimental IR data reveal the presence of both triangular and tetrahedral borate groups besides the sharing of Pb-O units. Direct and indirect optical energy band gaps before and after doping with different percents of copper were calculated to evaluate the role of copper in the glassy matrix. Undoped glass sample is observed to exhibit strong UV absorption due to the combined contributions of absorption of both Pb 2+ ions and trace iron impurities. The presence of both Cu 2+ ions to- gether with the other copper valence state Cu + has been proved by the appearance of extra visible absorption bands.