Effects of hydrogen insertion on electronic, magnetic and optical properties of Co-doped ZnO: A theoretical investigation

In this contribution, we adopted density functional theory and the Hubbard-U method for the investigation of the electronic, optical and magnetic properties of H-Co-codoped ZnO. Calculations indicate that interstitial hydrogen prefers to bond with oxygen atom in the Co-O bond center. Also the existence of interstitial hydrogen decreases the local magnetic moment of Co in Zn0.963Co0.037O. The hydrogen implantation decreases the magnetic moment in the Zn0.963Co0.037O. Calculations are done for different doping concentrations to discuss the hydrogen effect on magnetic and optical properties of Zn0.963Co0.037O.