Abstract
Based on the first principle method, the structural and electronic properties for two-dimensional (2D) Au2B are studied. Our investigations indicate 2D Au2B has the similar crystal structure to 2D transition metal dichalcogenides (TMDs). Electronic structures show 2D Au2B is a typical non-magnetic metal. Native defects (Au and B vacancy), strains and functional groups (F and Cl absorbed cases) could not destroy its metallic characters. Stable metallic properties suggest 2D Au2B is an alternative and promising electrode material for 2D heterogeneous junctions based on the TMDs. For the Li absorbed case, large negative adsorption energies imply the strong interactions between Li and 2D Au2B, which means 2D Au2B, when utilized as the Li-ion batteries anodes, could prevent the formation of metallic Li and improve the Li-ion batteries' safety and reversibility.
Published Version
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