Structural, Electronic and Magnetic Properties of Au-based Monolayer Derivatives in Honeycomb Structure

摘要

We present electronic properties of atomic layer of Au, Au_2-N, Au_2-O and Au_2-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G_0. Similarly, Au_2-N and Au_2-F monolayers show 4G_0 and 2G_0 quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au_2-O monolayer. Most interestingly, half metalicity has been predicted for Au_2-N and Au_2-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.