First-principles investigations of electronic structures and optical properties in wurtzite Zn16O13N2F and Zn14O15Ag2F

Generally,Ag and N can be taken as relatively better candidates for p-type ZnO.In this letter,we investigate the electronic structures and optical properties of N-or Ag-doped ZnO with F as the reactive donor.F atom is found to not only enhance acceptor solubilities,but also lower acceptor levels in the band gap of co-doped ZnO.In addition,we analyze the imaginary portion of the dielectric functions,refractive indices,and loss functions for pure and co-doped ZnO.A comparison with pure ZnO shows that the remarkable feature for these co-doped ZnO is a strong absorption in the visible light region,indicating that they could be taken as the potential candidates for photocatalytic material.