Mechanism, configuration and electronic structure of ZnO nanoparticles formed by Zn ions implantation into CaF2 matrix

By implantating high energy Zn ion into CaF_(2) matrix,the concentration of the implanted ions has a Gaussian′s distribution below the surface of the CaF_(2),and ZnO quantum dots can be obtained by thermal annealing. Based on the theory of quantum chemistry,using Materials Studio and Gaussian 98 W programs,the electronic structure and optical properties of ZnO nanoparticles on GaF_(2) matrix were analysized.(Selecting) four of super-cells from the basal cells of ZnO,the Absorption spectra of ZnO were calculated,and the result corresponds to the experimental one.The investigation of electionic structure of ZnO shows that the interaction of ZnO with GaF_(2) matrix is mainly from the interaction of O atom on ZnO surface with Ca,this interaction leads to the narrow of Fermi energy level and decrease of energy gap.The change of the structure of ZnO surface did not affect the diagnostic Absorption spectra,the theoretical results are the same as the experimental ones.