First-Principles Investigations on Photoelectric Properties of ZnO Modified by Al/Ni Atoms

Abstract

The electronic and optical properties of Al/Ni-doped bulk phase ZnO are elaborately investigated by the first-principles study. The Zn$_{{15-x}}$Ni_xAlO shows excellent tuning of electronic and optical properties. The band gaps of ZnO, Zn₁₅AlO, Zn₁₄NiAlO, Zn₁₃Ni₂AlO are 3.37, 3.15, 1.84, and 0.94 eV. All doped ZnO systems show different degrees of decline. What’s more, the absorption peaks of doped ZnO become weak, and the optical absorption edge of Zn$_{{15-x}}$Ni_xAlO (x > 0) exhibits a clear red-shift to a lower energy region. As for the energy loss function, the peaks are much lower after the doping, indicating that the doping of impurity atoms reduces the excitation energy of the plasma. The calculated theoretical investigation will provide a basic foundation for the future experimental investigation on the Zn$_{{15-x}}$Ni_xAlO, being a potential candidate for the future generation optical devices.