Computer Study of Silicene Channel Structure Based on the Transport of Li⁺

ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2021, Vol. 95, No. 4, pp. 724–729

A. E. Galashev and K. A. Ivanichkina

Abstract—The motion of a lithium ion in a silicene channel on an Ag(111) substrate under the influence of an electric field is modeled via molecular dynamics. The walls of the silicene channel are formed by both perfect silicene and silicene filled with vacancy defects of different types, and the surface area of silicene generally grows as the Li+ moves along the channel. It is shown that when silicene contains mono- and divacancies, the roughness of its surface is less than with perfect silicene or tri- and hexavacancies. A moving lithium ion is used as a probe to study the structure of the inner walls of the channel. Voronoi polyhedra are constructed around the positions of ions at different times. One feature of the distributions of polyhedron elements is a shortened spectrum of angular arrangements of geometric neighbors with angles θ formed by pairs of Si atoms and the center (corner vertex) of the polyhedron. This type of θ spectrum is explained by the constant proximity of Li+ to one of the silicene sheets forming the channel.

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