Electronic structure and optical transition in heavy metal doped ZnO by first-principle calculations

► The Ag- and Au-doped ZnO show small lattice distortion and lower acceptor energy levels. ► Ag 4d and Au 5d states are located in the top of valance band and can enhance the electronic states of valence band. ► Ag and Au doping can enhance the band-edge optical transition of ZnO.