Promising two-dimensional nanocomposite for the anode of the lithium-ion batteries. Computer simulation

Two‐Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment

“…The rectangular silicene sheets (the unit cell was designed as a flower structure [30] ) were stacked on top of each other using Bernal stacking ( ABAB …) in such a way that a channel was formed. Defects of the vacancy type: bi‐, tri‐, and hexavacancies were created in each of the sheets by removing 2, 3, or 6 Si atoms.…”

“…To organize the effect of the field on the ions, the corresponding component of the force was added at each time step to push the ions in the required direction. We selected the field value empirically in the MD calculations when lithium intercalation in the silicene channels on metallic [22–25] and nonmetallic [27,30, 37] substrates was simulated. The used value of the electric field ensured the entry of the lithium ion into the channel, its movement along the channel, and fixation in the channel during 1 million time steps, i. e., 100 ps.…”

“…The substrate atoms performed the thermal motion (they were not fixed). Quantum‐mechanical calculations, [38] as well as MD studies, [30,37] showed that the most probable distance r between the substrate and the silicene channel was 0.27 nm.…”

“…In this case, defect‐free silicene can have more significant stresses and a lower capacitance than silicene modified with vacancy defects [27] . Silicene doped with phosphorus (as a result of transmutation) shows extraordinary stability and the improved charge characteristics during the lithiation when it is located on the copper‐doped nickel substrate [28,29] as well as on the nitrogen‐doped graphite one [30] . The structure [31] and growth of graphene [32] on the SiC substrate is studied in the MD model.…”

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

“…Thin plates of high-purity silicon with a bulk crystalline structure are used in solar cells. A two-dimensional silicon material, silicene, has a significantly higher electrical conductivity [ 7 ] than 3D crystalline silicon, and its mechanical properties are not inferior to those of solid bulk silicon [ 8 ]. Silicene, which has many unique properties, has already been proposed for use in various applications, resulting in a dramatic improvement of the performance of devices such as field-effect transistors [ 9 ] and lithium-ion batteries [ 10 ].…”