Molecular dynamics simulation and luminescence properties of Eu3+ doped molybdenum gadolinium borate glasses for red emission

The contribution reports on molecular dynamics simulation were used to understand, at the molecular level, the interaction of molybdenum, gadolinium and europium ions with neighboring oxygen. Molecular dynamics simulations were carried out to evaluate the bond distance between Gd–Eu and Mo–Eu and found that the Gd–Eu bond distance is larger than for Mo–Eu. Various spectroscopic characterizations were employed to comprehend their optical and structural properties for their interconnectivity. Computational analysis was employed which emphasizes the radial distribution functions and their co-ordination numbers around Gd, Mo and Eu atoms. Phonon Side Band (PSB) spectrum associated with 7F0→5D2 transition of Eu3+ ions confirms the phonon energy of the prepared glass which was reconfirmed with FTIR and Raman spectra. The oscillator strength with and without thermal corrections was calculated from absorption spectrum to evaluate Judd-Ofelt (JO) analysis and JO parameters were estimated for 0.5 mol% Eu2O3 doped 25MoO3–20Gd2O3–(55-x)B2O3 glasses. Radiative properties such as transition probabilities, stimulated emission cross-sections and branching ratios were estimated by using JO parameters and luminescence spectra. The decay time and CIE coordinates have been calculated for prepared glass samples. Molecular Dynamic Simulation of the configuration showing the atoms in a glass system of 25MoO3–20Gd2O3–54.5B2O3-0.5Eu2O3 (MGBEu0.5) glass. [Display omitted] •Novel molybdoborate glasses containing higher concentration of Gd2O3 content were synthesized.•Judd-Ofelt analysis was performed and found the trend Ω2 ˃ Ω4 ˃ Ω6 indicating sensitivity to RE3+-environment.•Molecular Dynamics simulations were carried out to understand the bond distance of each atoms and oxidation of Mo atom.•The Gd–Eu bond distance showed larger than Mo–Eu and shows both Mo4+ and Mo5+ in its present glass.•The higher asymmetric ratio for MGBEu0.5 glass indicates higher asymmetry around Eu3+ ions in the present host.