Experimental and ab initio study of 181Ta-doped ZnO semiconductor

E.L. MUÑOZ; D. RICHARD; P.D. EVERSHEIM; M. RENTERÍA

Ginebra

Conferencia; HFI2010; 2010

We present PAC results in  polycrystalline ZnO semiconductor implanted with (181Hf->)181Ta probes. FP-APW+lo calculations in Ta-doped ZnO were carried out using the supercell method and varying self-consistently the charge state of the impurity. Ta is a triple donor impurity with respect  to Zn2+ in ZnO and thus it can loose 1, 2 o 3 donor electrons under certain circumstances. The comparison between the experimental EFG results and our  ab initio predictions showed that the Ta impurity is in an ionized state (with1,2,or 3  donor electrons removed from the impurity).