Structure and Thermal Stability of Co- and Fe - Intercalated Double Silicene Layers

Abstract

The arrangement of Fe and Co atoms between two silicene planes was theoretically investigated. The research has shown that below 500 K Co atoms form stable lattices—“hexagonal” (with the lattice parameters 0.635 nm of AB configuration) and cubic (with the lattice parameter of 0.244 nm), whereas Fe atoms form cubic lattices only (with the lattice parameter of 0.281 nm). The system intercalated with Co atoms is stable enough at high temperatures up to ~625 K, while the Fe-silicene system is stable only at ~770 K. The silicene UV-spectrum depending on the intercalate concentration and association constant of the “silicene-intercalate” system was calculated.