First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis

Highlights: • Single element-doped ZnO was investigated by DFT calculation. • The single-doping elements could shorten the band gap of ZnO. • The impurity states near the Fermi level can be induced by Fe, Cu, B and N doping. • The p-type doping and intrinsic doping was proposed to improve the photocatalytic properties. -- Abstract: In the present paper, the electronic structure and the optical properties of metallic and nonmetallic elements-doped ZnO were investigated based on the principle of photocatalysis by first-principle density functional theory. Element doping shortens the band gap of ZnO. Due to the p-type characteristics, Fe, Cu, B and N doping brings impurity states over the Fermi level of ZnO, resulting in the shortening of the band gap, extending the absorption and utilization of solar light and thus enhancing the photocatalytic properties of ZnO. However, no impurity states appear in the band gap of Cd- and S-doped ZnO due to the intrinsic doping of Cd and S. Further investigations indicate that different doping atoms can indeed alter the near-Fermi level density of states (DOS) of ZnO and their electronic structures via substitution of zinc and oxygen atoms. In addition, the optical properties of ZnO are improved after doped with different atoms by comparing with those of pure ZnO. Due to the difference of their outer shell electrons of the doped atoms, the optical absorption properties of the investigated materials are followed as the following order: Fe-/B-doped ZnO > Cu-/N-doped ZnO > Cd-/S-doped ZnO > pure ZnO.