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

Abstract

To create a high-performance lithium-ion battery, a new anode material is needed. We study the structure, dynamics, and mechanical properties of a promising anode silicene/graphite material subjected to the transmutation neutron doping. The motion of the lithium ion under electric field along a silicene channel located on a graphite substrate was studied. The concentration of phosphorus in the walls of the silicene channel varied from 3% to 18%. The concentration of nitrogen in the graphite substrate was 5%. Both the gap and the amount of phosphorus in the channel walls were found to affect the movement of the lithium ion along the channel. As a rule, strong stresses in the silicene sheets are not observed during the movement of the Li+ ion along the channel. The maximum values of local stresses arising in the walls of the channel turn out to be slightly sensitive both to the doping degree of silicene and to the size of the channel gap. The top sheet of the silicene channel always has a larger roughness than the bottom one. To use silicene in a lithium-ion battery, the maximum doping degree of silicene with phosphorus should not exceed 9%.