SILICENE AS A NEW PROMISING MATERIAL FOR LITHIUM-ION BATTERIES. COMPUTER SIMULATION

AY Galashev and OR Rakhmanova and YP Zaikov and AV Isakov, OPTIMIZATION OF THE COMPOSITION, STRUCTURE AND PROPERTIES OF METALS, OXIDES, COMPOSITES, NANO AND AMORPHOUS MATERIALS, 161-178 (2017).

The possibility of using bilayer silicene together with a silver substrate as an anode of a lithium-ion battery is investigated by the molecular dynamics. The behavior of ensembles of vacancy-type defects in the bilayer silicene on Ag (001) and Ag (111) substrates during passing of Li+ ion between silicene sheets under action of a constant electric field is considered. The effect of substrates on the form of the silicene radial distribution function is studied. The change of the silicene surface roughness depending on the defects size is determined. The stress distribution in the defective silicene while driving of lithium ion along a flat silicene channel is calculated. The nature of the defects destruction as a result of the ion moving along the channel is investigated. Quantum mechanical calculations performed on the basis of the density functional theory indicate that the transfer of charge from the Li+ ion to Si atoms increases with increasing defects size in silicene.

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