Structural and electronic properties of MgO nanoparticles: an integrated experimental and first-principles study

Magnesium oxide (MgO) nanoparticles are potential wide band gap materials for use in catalysis, optoelectronics, sensors and dielectric devices due to their high thermal constancy, chemical inertness, and defect-dependent optical characteristics. The present study uses an integrated experimental and first principles technique to examine the structural, morphological, optical and electrical aspects of MgO nanoparticles. The structural and optical properties of the nanoparticles were systematically investigated using XRD, FTIR and UV-Vis Spectroscopy. The crystallite size was calculated as 15.38 nm, and the band gaps obtained experimentally (4.9 eV) and through Density Functional Theory (DFT) calculations (4.7 eV) shows strong consistency. To complement the experimental analysis, computational modelling was performed using the Quantum ESPRESSO software package, with graphical interface support provided by the BURAI visualization tool. The band gap of MgO was determined using both experimental and theoretical approaches. Furthermore, electronic properties such as band structure, DOS, Fermi level, and VBM–CBM were investigated in detail. The combined experimental and computational analyses provided deep insight into the material’s electronic nature, and symmetry. The results revealed distinct features of MgO nanomaterials and confirmed the consistency between theoretical predictions and experimental findings. The integrated experimental- DFT approach provide a trustworthy knowledge of the structure-property connection in MgO nanoparticles and supports their promise for advanced optical and electrical applications. Not applicable.