First principle and experimental study on AlxMg1-xO compound thin films for electronic, optical, and antibacterial activity

Abstract

For the study of Al-doped MgO thin films, first principle calculations and experimental studies were carried out. Simulations with density functional theory based on the Wein2k code were used to estimate the electronic and optical properties. The Generalized Gradient Approximation by Perdew-Burke-Emzerhof (PBE-GGA) was used to predict the impact of various Al concentrations on electronic and optical parameters. The sol-gel spin coating procedure was used to make pure and Al-doped MgO thin films on glass substrates. The scanning electron micrographs revealed rod-like morphology for the synthesized films. The band gap was found to decrease with doping of Al in MgO. Escherichia coli (E. coli) was used as a test microorganism for the antibacterial activity test. The effects of particle size and concentration on the antibacterial activity of Al-doped MgO were studied using bacteriological tests. Gram-negative bacteria seemed to be more resistant to MgO nanoparticles than Gram-positive bacteria. It was found that the antibacterial activity of MgO nanoparticles increased with decreasing particle size and increasing dopant concentration.