DFTB Coupled with the NEGF Study of the Structural, Electronic, and Transport Properties of the Goldene 2D Material

We report the structural, electronic, and transport properties of the goldene two-dimensional (2D) material using the density functional tight-binding (DFTB) method. Electronic transport calculations were conducted in conjunction with the nonequilibrium 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 the 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 .