First principles study of the effect of Cu/Ag/Au single doping and point defects on the magnetic and photocatalytic properties of ZnO

Experimental studies and theoretical calculations on the physical properties of ZnO with Cu/Ag/Au single doping have been reported, but reports on the magnetic and photocatalytic properties of ZnO by Zn vacancies and Cu/ Ag/Au single doping and interstitial H coexistence are few. Moreover, locating the positions of the Zn vacancies is experimentally challenging. We used the GGA + U method within the framework of density functional theory to investigate the formation energy and magnetic and photocatalytic properties of Zn34MO36 (M = Cu/Ag/Au) and Zn(34)MHiO(36) (M = Cu/Ag/Au) systems. Results show that the system is more stable under the O-rich con-dition. The Zn34CuO36, Zn34AgO36, and Zn(34)CuHiO(36) systems all exhibit the magnetic properties of 2,-1 and 2 mu B, and the O- -2p, Ag-4d, and Cu-3d states in the Zn34CuO36, Zn34AgO36 and Zn(34)CuHiO(36) systems have local and itinerant electron properties. The Zn(34)AgHiO(36) system has the longest electronic lifetime of 0.75 x 10(-13) s and a longest hole lifetime of 0.70 x 10-13 s, with a relative maximum D value of 67.59, better carrier separation, and relatively high oxidation capacity. In the wavelength range of 400-800 nm, the Zn(34)AgHiO(36) system has the strongest relative absorption spectrum intensity, the most pronounced red shift, the largest relative electric dipole moment of 109.19 x 10(-30)C.m and the largest relative activity. Therefore, the Zn(34)AgHiO(36) system is the best photocatalyst for O production.