COMPUTER SIMULATION OF THE APPLICATION OF THE TWO-LAYER SILICENE ON COPPER SUBSTRATE IN THE ELECTROCHEMICAL DEVICES

The processes of lithization/delithization in a flat channel formed from defective sheets of silicene and located on a copper substrate are considered in the molecular dynamic experiment. Depending on the type of defects (mono-, bi-, tri-, and hexavacancy), the channel can hold 67, 86, 60, 23 lithium atoms without destroying. As a result of the intercalation/deintercalation cycle, the structure of the defective silicene has changed, especially in the presence of tri- and hexavacancies. With an increase in the size of defects, the diffusion of lithium atoms in the silicene channel also increases. After the delitization, the shape of the silicene sheets is not restored, and the volume of the space enclosed between sheets changes slightly. The effective use of silicene in the lithium-ion batteries assumes that only mono- and bivacancies can present in its sheets.