Modeling the Physical Properties of ZnO Nanoparticles with Selective Hydrogen Using DFT

Abstract

The impact of hydrogen on the conductivity and vibration for zinc oxide (ZnO) nanoparticles had implicated for nanoscale optoelectronic units. Infrared reflectance spectra for ZnO hydrogen-annealed nanoparticles were calculated at incidence. The theory of density functional theory is applied to the reflectance model and absorption spectra. There is an agreement between both the model suggesting that the nanoparticles have inhomogeneous carriers’ concentrations and the experimental results. A significant decrease in carrier concentration resulted from exposure to oxygen for several hours, according to the adsorption on the nanoparticle surface of negative oxygen molecules. Also, the density of states in deferent wurtzoid’s size has been studied. The experimental energy gap values of bulk ZnO, HOMO and LUMO levels as a function of the total Zn and O atoms number in ZnOH diamondoids were determined, as well as the bond length in deferent wurtzoid’s size where the experimental ZnO bond length at 1.9767 Å has been calculated. The tetrahedral angles in deferent wurtzoid’s size were studied, deferent wurtzoid’s size Reduced mass as a vibration frequency function and force constant as a function of vibrational frequency in deferent wurtzoid’s size were determined. A good result for infrared as a vibration frequency function in deferent wurtzoid’s size has been found, as well as Raman as a vibration frequency function in deferent wurtzoid’s size.