Gold nanowire chains are considered a good candidate for nanoelectronics devices since they exhibit remarkable structural and electrical properties. For practical engineering devices, -wurtzite BeO may be a useful platform for supporting these nanowires, since the atom separation of the BeO (0001) surface is compatible with the Au-Au atom spacing, and the gold atoms are attracted to this surface. However, the influence of this substrate on the nanowire structure and conductivity is unknown. Here, ab initio simulations were performed to analyze the stability and the conductance of several nanowire configurations lying atop BeO (0001) surfaces. It was found that the beryllium terminated surface preserves the configuration for most of the nanowires while the oxygen terminated surfaces change and even repel most of the nanowire configurations. The electronic structure and the transmission properties of the stable cases showed small changes in the electron 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.
Pub Type: Journals
Conductance, gold nanowire, BeO, ab-initio calculations