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.