Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

The deposition, intercalation and co-intercalation of heavy alkali metals and light halogens atoms in graphene mono-and bilayers have been studied using first principles density-functional calculations. Both the deposition and the intercalation of alkali metals gives rise to n-type doping due to the formation of Mthorn-C-pairs. The cointercalation of a 1:1 ratio of alkali metals and halogens derives into the formation of ionic pairs among the intercalated species, unaltering the electronic structure of the layered material.