Synthesis and characterization of Y2O3 nano-material: An experimental and theoretical study

We made an attempt to synthesize pure Y2O3 nanomaterial by using the sol-gel method followed by annealing at 600°C and 900°C. The synthesized Y2O3 nanoparticle was characterized by using XRD, FTIR, and UV-Vis spectroscopy. The structural refinement was performed using FULLPROF software by the Rietveld method. The refinement parameters such as lattice constant, atomic position, occupancy, R-factor and goodness of fit (χ2) were calculated. The nanoparticle has a single phase cubic structure with Ia -3 space group. The main absorption band in FTIR spectra centered at 560 cm−1 is attributed to Y–O vibration while the broadband at 3450 cm−1 arises due to O-H vibration. The band gap was obtained from the reflectance spectra using the K-M function F(R∞). The optimized structural parameters and UV-Vis spectrum were calculated using DFT and TD-DFT/B3LYP methods in bulk phase of Y2O3 and compared with experimental UV-Vis spectra in nanophase.