Optical properties of Cu-doped ZnO nanoparticles experimental and first-principles theory research

Zn1−xCuxO nanoparticles were synthesized by using sol–gel method. Structure and optical properties of Zn1−xCuxO nanoparticles were studied experimentally and theoretically. The simulations are based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The results showed that the UV emission is effectively quenched and the emission in visible-light region is enhanced by Cu-doping, which are theoretically explained to be attributed to the electronic intra-band transition from the occupied bands to the unoccupied ones under irradiation. Therefore, Zn1−xCuxO system may be a potential candidate for photocatalytic in visible light range.