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The local structure of the V(3+) center in ZnO crystal is theoretically investigated using the perturbation formulas of the spin Hamiltonian parameters for a 3d(2) ion in trigonally distorted tetrahedra. From the studies, the impurity V(3+) is found not to occupy the ideal Zn(2+) site in ZnO but to suffer an outward displacement of about 0.08 angstrom away from the oxygen triangle along the C(3) axis. The calculated spin Hamiltonian parameters based on the above impurity displacement show good agreement with the experimental data. The outward displacement of the impurity V(3+) in ZnO can be attributed to the local tension due to the size and charge mismatching substitution of the host Zn(2+) by the larger and higher charged V(3+). The studies of this work would be helpful to the investigations of the structure properties of ZnO (or other similar II-VI semiconductors) doped with transition-metal ions. (C) 2011 American Vacuum Society. [DOI: 10.1116/1.3573978]