Al-Doped ZnO Monolayer as a Promising Transparent Electrode Material: A First-Principles Study

摘要

Al-doped ZnO has attracted much attention as a transparent electrode. The graphene-like ZnO monolayer as a two-dimensional nanostructure material shows exceptional properties compared to bulk ZnO. Here, through first-principle calculations, we found that the transparency in the visible light region of Al-doped ZnO monolayer is significantly enhanced compared to the bulk counterpart. In particular, the 12.5 at% Al-doped ZnO monolayer exhibits the highest visible transmittance of above 99%. Further, the electrical conductivity of the ZnO monolayer is enhanced as a result of Al doping, which also occurred in the bulk system. Our results suggest that Al-doped ZnO monolayer is a promising transparent conducting electrode for nanoscale optoelectronic device applications.