The effect of a single zinc or oxygen vacancy upon the electronic and optical properties of V-doped ZnO was studied. The total energy predictions showed that an oxygen vacancy was inclined to stay at the position far from vanadium. A zinc vacancy preferred to be localized at a position near to V. Vanadium-atom substitution for zinc introduced spin-polarization at the Fermi-level. Vanadium made the electronic density of states move to lower energy. Vanadium doping broadened the density-of-states peaks of pure ZnO. An oxygen or Zn vacancy also broadened the density-of-states peaks of V-doped ZnO. The V doping introduced optical properties at lower energy. An oxygen vacancy improved lower-energy optical properties much. The calculations provided a reference for the preparation and application of V-doped ZnO in optical fields.

First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO. Wang, Q., Zhou, C.: Advanced Materials Research, 2012, 393-395, 114-8