Investigating the properties of cubic and hexagonal Nd2O3 nanoparticles for optics & energy storage material: Experimental and DFT approach

Abstract

Nd₂O₃ is thermally stable at high temperatures which open up its wide applications such as in optics and energy storage material. In this paper, a novel solution combustion method is used for the synthesis of Nd₂O₃ nanoparticles with high direct band gap 5.7 (eV) calculated using wood-Tauc relation can act as the perfect inert material. FTIR confirms the characteristic Nd-O peak at the 660 cm⁻¹ and ED-XRF indicates the 99.5 % pure Nd₂O₃, while the particle size of less than <100 nm was confirmed by zeta potential in both crystalline structures. SEM analysis indicates the amorphous morphology and XRD confirmed cuboid shape crystalite structure at 600 °C with a crystallite size of 4.22 nm and hexagonal at 900 °C with crystallite size of 5.22 nm. Cyclic voltammetry confirms faradaic behavior in both structures of Nd₂O₃. The DFT analysis gave us information about their electronic band structure along with the density of states & optical properties which is close to the experimental and reported data that helps to predict their properties in different crystalline structures with high optical dielectric constants for Cubic structure & high electron density in Hexagonal structure.