Structure, optical properties, TD-DFT simulations for nanosecond and continuous laser irradiation of vanadium antimony borate glass doped with nickel ferrite

Borate antimony glass doped with vanadium oxide V₂O₅ encoded into a [BSV glass system] was prepared with the traditional melt quenching technique. The Nickel ferrite [NiFe₂O₄] was prepared using Flash auto-combustion and mixed at a fixed ratio of 0.05 gm into the glass matrix to form a BSV- composite glass system [BSV / NiFe₂O₄], which was also prepared using the traditional melt quenching technique. The X-Ray diffraction pattern was used to characterize the glass samples and indicated their amorphous structure, with different structure phases for different levels of V₂O₅ content. Ranging from 200 to 1100 nm, UV–Vis spectroscopy was used to study the optical properties of the samples. The glass was found to absorb electromagnetic waves with wavelengths lower than 500 nm, while the energy gap decreased from 2.46 eV for 0.1 mol% V₂O₅ to 2.39 eV for 0.5 wt% V₂O₅. The Urbach energy also had the same behavior, and decreasing from 0.226 to 0.217 eV. On the other hand, the refractive index increased when V₂O₅ was added. The thermal characteristics of a [BSV / NiFe₂O₄] system, such as, glass transition temperature \({T}_{G}\) $T_G$ , onset temperature \({T}_{X}\) $T_X$ , crystallization temperature \({T}_{C}\) $T_C$ and melting temperature \({T}_{m},\) $T_m,$ were studied using a Differential Scanning Calorimeter. Using continuous and pulsed laser radiation, a [BSV-0.1 V₂O₅ / NiFe₂O₄] sample was exposed to laser irradiation to observe its effect on the optical features of the glass. Laser irradiation significantly changed the absorbance spectrum, while the energy gap decreased as time increased. The pulsed laser was found to have a more power-full and uniform effect compared to continuous laser. Time-dependent density function theory was used to optimize the geometrical structure of the glass and study the effect of the formation of 4- coordinate boron atoms on its properties.