First-principles Study On Be-rich ZnBeO

ZnO as a new type of excellent wide direct band gap semiconductor materials, presents good hexagonal wurtzite structure under normal temperature and pressure. Zn O forbidden band gap is 3.37 eV, and the exciton binding energy is 60 me V. Because of ZnO itself characteristics, it has been favored in photoelectric materials.At present, using computer simulation and calculation method to perform analysis and prediction technology of the material properties is gradually mature, of the calculation method of technology gradually mature,which do not leave high speed development of computer technology and improve the computational physics, especially in their promotion, the theoretical calculation method of the first principles have become very important research means in the modern physics.The formation of the ZnO materials doped diffrents concentration Be atoms, band gap width, state density distribution, absorption spectra,dielectric function, refractive index, reflectivity spectrum and energy loss are calculated by adopting the first principles calculation method based on density functional theory and using Material Studio 5.0 software in the paper.The results are analyzed and discussed respectively.First of all, the research shows that, in four different concentration Be doped atoms(0.0417, 0.0833, 0.125, 0.0833), Be atoms dopingconcentration increase, doping system lattice constants a and c all decrease,and the stability of the mixed system enhance, the formation energy reduce.The band gap width become the wider, the bottom of the conduction band and the top of valence band are more moving towards the direction of high energy band. Morever, the moving the bottom of the conduction band towards high band direction is greater than that of the top of valence band towards the direction of high energy band.Then, the optical properties of ternary Zn1-xBex O alloy material are studied in the condition of doping different concentration Be. The results show that Be doping quantity increase, the doping system absorption spectrum blue shift become more significant, and doping system reflectivity loss rate decrease in the low energy region, the energy of corresponding peak move towards the direction of high energy, and the transmission of light become stronger.