Effect of Strontium Doped on Zinc Oxide By Using Simulation Program

Abstract

The studies of zinc oxide doped by strontium were carried out using first principles calculations under the density functional theory(DFT), including the hybrid functional Beck's B3LYP functional and was performed using CRYSTAL06 program. Initial investigation were made on the parent ZnO with supercell 2x2x1. The results calculations were found to agree with experimental data. Calculations have been made to study the electrical properties of zinc oxide when it doped with different percentage of strontium atoms. On substitution one Zn by Sr, we found that the band energy decreased to the value 3.28 eV which means improve in the electrical conductivity of the compound. We found also that when the dopant increases the band energy increases too. Finally, accordingly, we predict that this new compound will have many optical applications.