Effect of 4d-Metal Impurities on the Electronic Properties of ZrO2 Nanotubes

Abstract

The electronic structure of ZrO₂ nanotubes with 4d-metal impurities has been studied by quantum-chemical methods. The calculated densities of states with an impurity content of 4 at % demonstrate that partial replacement of Zr by Y, Nb, Tc, Ru, Rh, and Ag atoms leads to a decrease in the optical gap of (4,4) ZrO₂ nanotubes from 3.7 to 1.5–2.2 eV owing to the broadening of band edges and formation of new peaks of density of states near the top of the valence band and the bottom of the conduction band of ZrO₂. In these cases, doping ZrO₂ leads to the displacement of absorption from the UV region to the visible range, and the nanotubes become promising materials for use as electrodes for sunlight-driven water photolysis.