Study Of Doping With Be On Electronic Structure And Optical Properties Of ZnO, And Defect Complex In ZnO

ZnO is a II-VI direct wide band gap semiconductor materials, with its band gap ( 3.37 eV ) . The crystal structures shared by ZnO are wurtzite, zinc blende, and rocksalt. At ambient conditions, the thermodynamically stable phase is wurtzite. Due to the large exciton binding energy of 60 meV, which ensures the high efficient excitonic emission at room temperature, it is regarded as one of the most promising material for laser diodes ( LD ), UV light-emitting diodes ( LED ), etc. It is too difficult to obtain p-type ZnO, which restrict field of investigation of ZnO. As a result, How to get p-type ZnO is an important research.In this paper, we used the software named Material Studio4.4, MS4.4 for short. It can solve improtant problems of Chemistry and Material Industry. I completed this paper with Castep calculation module. It could simulate properties of solid, interface and surface of a large kind of stuff with the density functional theory. Castep calculation module based on pse- udopotential approach of the plane wave, using the number and the kind of atoms can forecast lattice parameters, molecular symmetry, structural properties, band structure, solid density, ch- arge density, wave function and optical properties. Efficient parallel software could simulate the system contained a few hundred atoms.In this paper, the electronic structure and optical properties of Zn1-xBexO alloys were investigated with first principles method based on the density functional theory ( DFT ). There are so many native point defects in ZnO, which can cause the difficuly of p-type ZnO obtaind. So, it is necessary to study on native point defects. We have performed a comprehensive first-principles investigation of formation energy of native point defect ( mostly Vo ) in ZnO, and study the properties of complex defect ZnO ( Vo + H, MgZn + Vo + H ) in ZnO.