Abstract
Based on the density functional theory, using the first-principles calculations method, the geometrical structure, electronic structure and optical properties of the ZnO(0001) surface were investigated. The calculated results show that a great change appears in the structure after the surface relaxation. The new energy levels were found in the band structure. The conductivity of the ZnO (0001) surface becomes stronger, showing the electrical properties of metal. On the other hand, imaginary part of the dielectric function of the ZnO(0001) surface also changes certainly. A new peak is observed in the low energy region. The results provide a theoretical basis for photoelectric device manufacturing and further development on the ZnO surface.
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