Computer Test of a Silicene/Silicon Carbide Anode for a Lithium Ion Battery

Russian Journal of Physical Chemistry A, 2022, V. 96(12), P. 2757–2762

A.Y.  Galashev

Abstract — Molecular dynamics is used to study the filling of an anode with lithium. The anode is a defective two-layer silicene on a thin silicon carbide substrate. Lithium ions are deposited from numerous places above the top sheet of the silicene perpendicular to its plane. Bi-, tri-, and hexavacancies serve as defects in the silicene. The silicene sheets deform during lithium intercalation, but the structure of the silicene is retained. None of the defects change their shape appreciably after intercalation is complete. The structure of the SiC substrate is investigated by constructing simplified polyhedra separately for the Si and C subsystems. The C subsystem in crystalline silicon carbide is found to be more disordered than the Si subsystem. It is shown that the type of vacancies in silicene has no appreciable effect on the structure of the substrate. It is concluded that the vertical filling of the anode with lithium can be done when using a combination of silicene and silicon carbide as the anode material of a lithium-ion battery.

PDF file