Abstract: The effect of Al,Ga or In doping on the electronic structure and optical properties of ZnO were performed by the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory（DFT）.The calculated results revealed that due to the shallow donor doping,there were lots of free carrier in the bottom of conduction band.Furthermore,Al,Ga or In ion occupy the Zn sites of wurtzte lattice behaves as a shallow donor,which improved greatly the conductivity of semiconductor.the optical band gap was broaded and moved towards low energy,and were made the transparent conducting films.It is also found that our results are in good agreement with other experimental results.In addition,The design and application of optoelectronics materials of ZnO were offered in the theory data.Furthermore,the calculated results also enables more precise monitoring and controlling during the growth of ZnO materials as possible.