Electronic and mechanical properties of silicene after nuclear transmutation doping with phosphorus

The present work is aimed at studying the changes in the electronic and mechanical properties of silicene as a result of its doping with phosphorus. It is proposed to use modified silicene as the material of the anode of a lithium-ion battery. The performed first-principle calculations of the density spectrum of electronic states show that silicene on a graphite substrate after neutron transmutation doping is converted from a narrow-gap semiconductor into a material having metallic conductivity. The influence of the composition of the alloyed material on adhesion energy and the possible types of binding energy is investigated. The molecular dynamics method was used to study the intercalation of lithium in doped silicene channel located on a modified graphite substrate. The straightening of corrugated silicene using alloying can significantly increase the capacity for filling the modified channel with lithium. Despite a more than twofold increase in channel volume during lithization, it retains strength and high capacity if the phosphorus content in silicene does not exceed 6%. In this case, the stresses arising in the walls of the channel from doped silicene are not critical.