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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 393-395Ab Initio Investigation of the Influence of Single...

Ab Initio Investigation of the Influence of Single Intrinsic Defect on the Structure, Bulk Moduli and Electronic Properties of V-Doped ZnO

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Abstract:

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.

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Periodical:

Advanced Materials Research (Volumes 393-395)

Pages:

15-19

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.393-395.15

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Online since:

November 2011

Authors:

Qing Bo Wang, Cui Zhou

Keywords:

Bulk Moduli, Defect, Electronic Properties, First-Principle, Structure, V-Doped ZnO

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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