Effect of Nitrogen and Phosphorus Dopants on the Electronic Properties of ZrO2 Nanotubes

Abstract

The electronic structure of hexagonal ZrO₂ nanotubes, pure and doped with N and P atoms, has been calculated by the linearized augmented cylindrical wave method. The calculated band structures and densities of states demonstrate that the substitution of nitrogen or phosphorus for a part of the oxygen atoms leads to a decrease in the optical gap from 4 to 1.95 and 1.9 eV, which makes such nanotubes candidate materials for creation of electrodes for electrochemical photolysis of water.