Quantum-chemical analysis and spectroscopy of Bi2O3–B2O3–BaO glasses doped with neodymium and samarium
DOI:
https://doi.org/10.17308/kcmf.2026.28/13683Keywords:
Bismuth-barium-borate glass, Neodymium, Samarium, IR spectra, Electronic spectra, Quantum chemistry methodsAbstract
Objectives: The objective of this article is to develop a structural model of Bi2O3-B2O3-BaO-(Nd/Sm)2O3 glasses using quantum chemistry methods. This model is verified using data from a comprehensive study of synthesized glasses with the composition (100‑x)·(0.2Bi2O3–0.6B2O3–0.2BaO)-xLn2O3, Ln–Nd (1, 1.5, 3 mol %), Sm (x = 1, 3, 5 mol %), to predict their optical properties.
Experimental: The glasses were obtained by melting the batch in a platinum crucible. Thermal analysis was performed on a Netzsch STA 409 PC Luxx instrument under an argon flow of 80 ml/min, with a heating rate of 10 K/min, in closed platinum crucibles. IR spectra of glass powders were recorded in the 4000–400 cm–1 range using an FSM 2203 Fourier spectrometer and the diamond attenuated total internal reflectance (ATR) accessory from Infraspek Ltd. Computer modeling of the IR and electronic spectra was performed using the DFT method with the WB97XD functional and the SDD and ECP46MWB basis sets. Luminescence spectra of Nd3+ and Sm3+ ions in glasses were measured with pumping wavelengths of 808 nm and 405 nm, respectively.
Conclusions: DSC studies were performed on glasses with the composition (100–x)·(0.2Bi2O3–0.6B2O3–0.2BaO)-xNd2O3, x = 1, 1.5, 3 mol %, and (100‑x)·(0.2Bi2O3–0.6B2O3–0.2BaO)–xSm2O3, where x = 1, 3, 5 mol %, synthesized by melting the batch in a platinum crucible. The glass transition temperatures (Tg) were found to be within 439–446 °C for neodymium-containing glasses and 458–475 °C for samarium-containing glasses.
IR spectra of the studied glasses were recorded, and based on these spectra, molecular models calculated using the DFT/WB97XD/SDD method were verified. Electronic absorption spectra were calculated. The developed model of bismuth-barium borate glass doped with rare-earth ions adequately describes the spectroscopic properties of the materials and can be used to model the optical properties of similar systems. The resulting glasses are promising as luminescent materials for the periphery of fiber optic systems and in thin-disk laser designs
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