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

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.