掺杂ZnO电子结构的第一性原理分析-微电子学与固化电子学专业论文.docxVIP

桂林 桂林理工大学硕士学位论文 II II Abstract Zinc oxide is a novel II-VI compound semiconductor which is widely used in piezoelectric transducers, varistors, UV light-emitters, transparent electrodes and so on. At room temperature, it has a large band gap of 3.37eV and a high exciton binding energy of 60meV. More attention has been paid to ZnO-based films due to their potential applications in optoelectronic devices, such as blue and ultraviolet light emitting diodes and laser diodes. Modulation of the band gap and p-type doping of ZnO are the crucial step in designing modern optoelectronic device. Using first principle calculation, we have investigated S-doped and Li-N co-doped ZnO. The results are summarized as follow: The hybrid density-functional theory combined with the projector augmented wave method is applied to investigate the geometric and electronic structure of the different content of S-doped ZnO. The S-content dependence of the band-gap values decreases at first, and then increases. The density of states shows that the valence band maximum (VBM) of ZnO1-xSx is gradually occupied by S-3p,with the increasing S content. It is also found that both energies of VBM and CBM rise, which is attributed to the changes in lattice constant and in the state of the bonds between anions and cations. The difference in the increasing rate of VBM and CBM induces that there is a minimum value in the band gap of ZnO1-xSx. The interaction between S and native defects is studied. It is found that the S incorporation can lower the formation energy of VO and VZn. SO-VZn complex has a low formation energy of 0.7eV and can stably exist. Although the ionization energy of SO-Zni is very low, the formation is quite difficult in S-doped ZnO due to the high formation energy. Formation energy,transition energy and electronic structures of defects in Li,N co-doped p-type ZnO are calculated. Lii-LiZn and Lii-NO are the two neutral complexes which stably exist in codoped ZnO due to the coulomb attract