First principle study of electronic structure and optical properties of Mo doped ZnO with different concentrations

The technology of doping molybdenum into zinc oxide (ZnO) is an effective method to increase the electron concentration. In this presentation, Mo-doped ZnO (MZO) models with different Mo doping concentrations are constructed to systematically reveal the effect of Mo doping concentration on the photoelectric performance of ZnO. Moreover, the photoelectric performances, such as band structure, electronic conductivity, absorption, reflectivity and transmittance, have been investigated by means of the first-principles method based on density functional theory (DFT). The results indicated that MZO materials are all n-type semiconductors. Both the band gaps and electric conductivities were grown as the Mo doping concentration increased. Furthermore, the absorption and reflectance of the MZO increased, and the transmittance decreased with the increase of Mo doping concentration. Moreover, when the MZO materials are performed as the thin films, the light transmittance of MZO increased as the thickness of the thin films decreased. Especially, in the range of yellow light to red light, the transmittance of MZO was obviously greater than that of ZnO. Accordingly, the conductivity and optical performance of MZO materials are extreme sensitivity to the Mo doping concentration and thin film thickness, and should be optimized. This result provided theoretical guidance for the preparation of Mo-doped ZnO transparent conductive films.