Abstract
The stability of the system “bi-layer silicene on the graphite substrate” is studied in the molecular dynamics simulation. Silicene sheets are doped with phosphorus, and graphite sheets are doped with nitrogen. Lithium ion moves along a silicene channel with a gap in the range of 0.6–0.8 nm. The time for the ion to pass the channel and leave it decreases with an increase in the channel gap. There is a tendency of the silicene sheets roughness growth with an increase in the gap between silicene sheets (except, 0.75 nm). Doping phosphorus and nitrogen atoms stabilize the silicene and graphite structure.
Highlights
Doping is an effective way to improve the properties of semiconductor materials
Silicene sheets are doped with phosphorus, and graphite sheets are doped with nitrogen
Lithium ion moves along a silicene channel with a gap in the range of 0.6–0.8 nm
Summary
Doping is an effective way to improve the properties of semiconductor materials. According to [1], at a phosphorus concentration level of 1018–1019 cm-3 a significant effect of P doping on the tensile strength of silicon does not reveal. In the MD calculation [4] (using the modified potential of the immersed atom MEAM), it was shown that in the α-silicon film with increasing concentration of doping phosphorus, an increase in the tensile stress resistance is observed. The aim of the present work is the MD study of the behavior of Li+ ion in the system “two-layer silicene on a graphite substrate” subjected to transmutation doping. It is a very important computer experiment for understanding the possibility of future using of silicene modified by neutron irradiation for the anode of a new generation of lithium-ion batteries.
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