Study Doped ZnO Of Electronic Band Structure And Optical Properties By The First Principles

ZnO thin film is a compound semiconductor material, which has excellent opticalabsorption, through and conductive properties. ZnO is in hope of replacing indium tinoxide. ZnO has wide direct band gap of3.3eV at room temperature, large excitonbinding energy of60meV, high thermal stability and chemical stability. Opticalproperties and electrical conductivity of ZnO are studied by the first principles in thetext.In this paper, we study optical properties and electrical conductivity of a singlemetal atom doped ZnO. We Select the elements of Al, Ga, In in the group ⅢA and Sc,Ti, V in the fourth period as the research objects. We study optical properties andelectrical conductivity of two atom co-doped ZnO. We Select the ZnO:Al-Ga model asthe two kinds of Metal atom co-doped ZnO system. We Select the ZnO:Al-F model asMetal atom and non-metal co-doped ZnO system. In the last Pure ZnO, ZnO:Al, ZnO：F, ZnO:Al-F thin films with glass as substrate are successfully synthesized by aerosolassisted chemical vapor deposition（AACVD） technique. Then we describe theCharacterizations of Pure ZnO, ZnO:Al, ZnO:F, ZnO:Al-F thin films.Though the calculation, we can find the elements of Al, Ga, In in the group ⅢAdoping ZnO can increase electrical conductivity of ZnO. The optical active range of Al,Ga, In single-doping ZnO mainly fall in the uv range. The Al doping ZnO makes thesmallest lattice distortion, which means that the Al doping ZnO has high latticestability. The Al element shows well on adjusting the optical properties and electricalconductivity of ZnO. The elements of Sc, Ti, V in the fourth period doping ZnO canincrease electrical conductivity of ZnO, optical active range of Sc, Ti, V single-dopingZnO fall in Visible light range and the uv range. The ZnO:Al-Ga model and theZnO:Al-F model have good electrical conductivity. And the optical active range of theZnO:Al-Ga model and the ZnO:Al-F model fall in the visible light range and the uvrange. Pure ZnO, ZnO:Al, ZnO:F, ZnO:Al-F thin films are successfully synthesized byAACVD technique. The regular of optical properties and electrical conductivity of films is the same as that of the calculation results. Al, F co-doping ZnO has importantapplication value in good electrical conductivity and visible photoelectric device field.