Structure stability and electronic transport of gold nanowires on a BeO (0 0 0 1) surface

Gold nanowires (NWs) exhibit remarkable structural and electrical properties, making them good candidates for practical nanoelectronic devices. For such engineering applications, α-wurtzite BeO may be a useful platform for supporting these NWs, because gold atoms are attracted to this surface and the atom separation of the BeO (0 0 0 1) surface is compatible with the Au–Au atom spacing. However, the influence of this substrate on the NW conductivity and structure is not known. Here, the stability and conductance of several Au NW configurations on BeO (0 0 0 1) surfaces are investigated using ab initio simulations. It was found that the beryllium-terminated surface preserves the configuration for most of the NWs while the oxygen-terminated surface changes and even repels most of the NW configurations. The electronic structure and the transmission properties of the stable cases showed small changes in the electronic structure of gold NWs due to the presence of the BeO substrate. These changes do not restrict the conduction of the NWs and even enhance it by increasing the capacity of the existing transmission channels, and forming new conduction paths. (paper)