Functionalization of graphene by intercalation: A theoretical insight

The intercalation of alkali metals in graphene monolayers and bilayers has beenstudied using first-principles calculations in particular density functional theory. Alkali metalsintercalate into graphite, leading to the formation of M-graphene layered materials (with M = Li,Na, K, Rb, and Cs). Intercalated species can modify the very electronic structure of grapheneand consequently its electron mobility. Thanks to various experimental studies, it has beenpossible to demonstrate that alkali metal intercalation can be used to modify the electronicstructure close to the Fermi level of the M-graphene materials and manipulate the carriermobility and therefore we want to do this also with computational studies. These materialshave a wide variety of applications, especially for the development of new batteries and otherdevices. The first principles are discussed on the effects of the intercalation of a heavy-alkalimetal (K) on the electronic structure of graphene monolayers and bilayers.