Theoretical Study on Cu-N Codoped Anatase Titanium Dioxide

Using density function theory(DFT),the geometry,band structure and electronic density of states of Cu-N co-doped anatase titanium dioxides(Cu-N/TiO_2) were studied at plane wave ultra-soft pseudo-potential(PWPP) level.The conduction bands involve N-2p and Ti-3d electrons,and value bands include O-2p and Cu-3d electrons in Cu-N/TiO_2.The forbidden band becomes narrower,and the Fermi energy becomes lower at the same time.It may lead us to the conclusion that there should be a red shift of the absorption band to enhance the nature-light photocatalytic activity of TiO_2 with the adulteration of Cu and N.