V掺杂ZnO的第一性原理研究-材料物理与化学专业论文.docxVIP

11 11 ABSTRACT Diluted magnetic semiconductors(DMS). which can utilize both spin and charge attributes of the electron to process and store dataare expected to have wide applications in the field of magnetics ，optics. electronics. etc. As a kind of material 也 \twith high doping concentration and ferromagnetism above room temperature. \t ZnD-based DMSs have also attracted much attention. In this pape民 the geometrical structure，electronic structure. magnetic and optical properties of V-doped ZnD are investigated by the firstprinciples calculations based on the density functional theoη. 丁he formation energy. geometry and electronic structure for V occupying Zn site， D site and the interstitial site were calculated respectively. Results show th创 V dopant prefers to occupy Zn site and the Zn-rich condition is better for this doping than the orich condition. Pure ZnD is a kind of semiconductor with direct bandgap. With V-doping. the bandstructure is largely spin splitted near the Fermi leve1.leading to a high rate of spin-polarization. Calculations have been carried out in there configurations with different V concentration. The obtained results indicate that the total magnetic moment per supercel1 is mainly from the doped V 创om and almost independent of V concentration. V dopants tend to cluster together rather than distribute themselves evenly over the lattice. and couple ferromagnetically with each other through RKK Y interaction. The investigation on the intrinsic defects reveals th创 the 0 vacancy can enhance the ferromagnetism. while Zn vacancy can weaken the ferromagnetism ofthe /‘ system 守 丁he optical properties of ZnO calculated in this study are in good agreement with the experimental results. Insertion of V atom leads to the change of electronic structure and optical properties. During the transition. electrons in valence band firstly transfer to the impurity level in the low energy range and th