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

A. Abdelghany
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引用次数: 14

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.
结合DFT、反褶积分析研究掺铜硼酸铅玻璃的结构
采用传统的熔融退火法制备了掺少量铜的二元硼酸铅玻璃体系样品。用x射线衍射(XRD)证实了所制备玻璃的无定形性质。用FTIR和UV-vis研究了其结构和光学性质。利用密度泛函理论(DFT)计算证实了光谱研究。采用反褶积分析技术(DAT)和离散傅立叶变换技术(DFT)对该玻璃体系的理论和实验红外数据进行了解释,并得出了两者的一致性。实验红外数据显示,除了共享Pb-O单元外,还存在三角形和四面体硼酸基团。计算了铜掺杂前后的直接和间接光能带隙,以评价铜在玻璃基体中的作用。未掺杂的玻璃样品表现出较强的紫外吸收,这是由于Pb +离子和微量铁杂质的吸收共同作用。这两种cu2 +离子的存在与另一种铜价态Cu +的存在已被额外可见吸收带的出现所证实。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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