Abstract
First-principles calculations have been performed to determine the effects of Ag doping to the structural, electronic, and optical properties of ZnO NWs. The calculated formation energies are very low for Ag dopants at substitutional-Zn sites (both under low and high Ag concentration), but rather high at substitutional-O and interstitial sites under O-rich conditions. The AgZn and 2AgZn defects all prefer the edge of the NW and the formation energy of 2AgZn in the favorable O-rich conditions is only 0.40 eV. The calculated acceptor levels of AgZn and 2AgZn ones are 0.60 and 0.44 eV respectively, indicating Ag may be a good candidate for producing p-type ZnO NW. From the optical properties calculations, strong absorptions have been found in the visible-light region for both the 2AgZn and AgO-doped ZnO NWs. It provides evidence that, except for the usage as short-wavelength optoelectronic devices, Ag-doped ZnO NWs could also display potential application for photocatalysis due to the increase of the visible-photocatalytic activity.
Published Version
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