Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations

Abstract

Nano-sized MgO was synthesized by sol–gel method using magnesium acetate tetra hydrate [Mg(C2H3O2)2·4H2O] as a precursor and characterized using various techniques including X-ray diffraction (XRD), atomic force microscopy (AFM), Fourier transform infrared and ultraviolet–visible absorption. Using the XRD pattern, average crystallite size and lattice parameters of MgO nanoparticles were calculated. The average crystallite size of MgO was found to be 17.4 nm. The crystallite size of MgO from WH-plot analysis was calculated 18.09 nm. AFM shows the acicular (needle like) morphology having average particle size 23 nm. The band gap of MgO was calculated as 4.520 eV with the help of Tauc plot. The optical properties including the dielectric, absorption, reflectivity and energy-loss spectra was calculated by the density functional theory and analyzed on the basis of electronic structures. The electronic band structure and density of states indicates that MgO has a direct energy band gap of 4.514 eV which is comparable with the experimental band gap of MgO.