DFTB coupled with NEGF study of the structural, electronic and transport properties of goldene 2D material

Abstract

We report the structural, electronic, and transport properties of the goldene 2D material using the density functional tight-binding (DFTB) method. Electronic transport calculations were conducted in conjunction with the non-equilibrium Green's functions (NEGF) technique. Our study reveals that the Au 2D material is dynamically and thermally stable, and it possesses good elastic properties. On the other hand, goldene has a linear relationship between current and voltage at low potentials, indicating its metallic character. The calculated current-potential curve correlates well with transmission functions and the electronic density of states around the Fermi level. We also investigated the electronic structure and magnetic properties of silicon (Si)-doped Au 2D material. Our results show that the Si atom can induce a local magnetic state in the goldene monolayer. The resulting magnetic moment is 0.63 $μ_B$.