Ab Initio Investigation of the Influence of Single Intrinsic Defect on the Structure, Bulk Moduli and Electronic Properties of V-Doped ZnO
We researched the effect of single intrinsic defect of the structure and electronic properties of V-doped ZnO. After vanadium (V) atom replaced one zinc atom, lattice constants and bulk modulus increased slightly 1.2% and as high as 8.9%, respectively. The total energy showed that oxygen defect inclined to stay at a position far from V atom but zinc defect likely to localize at a position near V atom. The electronic density state of pure ZnO was semiconductor behavior. Vanadium doping introduced a spin-polarization around Fermi-level. The 3d orbital of V split into triplet-state ta (antibonding state), dual-state e (nonbonding state) and triplet-state tb (bonding state) in the wurtzite ZnO crystal field. The ta state hybridized with O2p state above Fermi-level, which made Zn15VO16 underwent a semiconductor-halfmetal transition. Vanadium substitution moved the electronic density states to lower energy. Oxygen defect had little effects on V-doped ZnO while zinc defect moved the density of states to higher energy. Our paper provided a reference for the preparation and application of V-doped ZnO.
Ran Chen and Wen-Pei Sung
Q. B. Wang and C. Zhou, "Ab Initio Investigation of the Influence of Single Intrinsic Defect on the Structure, Bulk Moduli and Electronic Properties of V-Doped ZnO", Advanced Materials Research, Vols. 393-395, pp. 15-19, 2012