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

Abstract

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 TG , onset temperature TX , crystallization temperature TC and melting temperature Tm, 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. © 2024, The Author(s).