Optical Properties of in-Doped Wurtzite ZnO Based on First-Principle

In-doped ZnO thin film has been found as one of the most promising materials in the optoelectronics, but its optical properties are rarely reported. We calculated optical band gaps and optical properties of Zn_1-xIn_xO with different In doping by using first-principle. The results reveal that the lattice constants of Zn_1-xIn_xO increase linearly with the doping increasing and Zn_1-xIn_xO (x=0.125, x=0.25) crystal comes to be degenerate semiconductor with band gap reduced. The imaginary part of dielectric function has an increasing trend and the absorption capacity significantly increases in ultraviolet (UV) range after doping. Also there is an obvious red-shift in the absorption spectrum. The reflectivity and energy loss spectrum were investigated, too. The results can provide a theoretical reference for finding appropriate UV protective material.