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arXiv · 2606.13869

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

Taoufik Sakhraoui·František Karlický
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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 $\mu_B$.

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Taoufik Sakhraoui, František Karlický. 2026-06-11. DFTB coupled with NEGF study of the structural, electronic and transport properties of goldene 2D material. https://arxiv.org/abs/2606.13869

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