Volume 127, Number 4, August 2019
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||23 September 2019|
Two-dimensional Au2B: Robust non-magnetic metallicity independent of the native defects, strain and functional groups
1 Department of Physics, China Three Gorges University - Yichang, 443002, China
2 School of Physics, Huazhong University of Science and Technology - Wuhan 430074, China
3 College of Physics and Material Science, Henan Normal University - Xinxiang 453007, China
Received: 25 May 2019
Accepted: 14 August 2019
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.
PACS: 73.22.-f – Electronic structure of nanoscale materials and related systems / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 73.20.Hb – Impurity and defect levels; energy states of adsorbed species
© EPLA, 2019
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