First principles calculations of N: H co-doping effect on energy gap narrowing of ZnO

摘要

Electronic structures of undoped, nitrogen-doped (N-doped), and nitrogen with hydrogen co-doped (N:H-doped) ZnO are calculated using the density functional theory. An isolated electron state in the band gap is formed in the N-doped ZnO with almost unchanged band gap. However, for the N:H-doped ZnO, the band gap is reduced to 3.0 eV from its original value of 3.2 eV in the undoped ZnO. It is therefore supposed that N:H co-doping could be an effective approach to enhance the visible-light photocatalytic efficiency inZnO.