Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure

Abstract

We present electronic properties of atomic layer of Au, Au2-N, Au2-O and Au2-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 4G0. Similarly, Au2-N and Au2-F monolayers show 4G0 and 2G0 quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au2-O monolayer. Most interestingly, half metalicity has been predicted for Au2-N and Au2-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics. ? 2016 Author(s).