  Modern nanoscience has focused on two-dimensional (2D) layer structure
materials which have garnered tremendous attention due to their unique
physical, chemical and electronic properties since the discovery of graphene in
2004. Recent advancement in graphene nanotechnology opens a new avenue of
creating 2D bilayer graphene (BLG) intercalates. Using first-principles DFT
techniques, we have designed 20 new materials \textit{in-silico} by
intercalating first row transition metals (TMs) with BLG, i.e. 10 layered
structure and 10 bulk crystal structures of TM intercalated in BLG. We
investigated the equilibrium structure and electronic properties of layered and
bulk structure BLG intercalated with first row TMs (Sc-Zn). The present DFT
calculations show that the 2$p_z$ sub-shells of C atoms in graphene and the
3$d_{yz}$ sub-shells of the TM atoms provide the electron density near the
Fermi level controlling the material properties of the BLG-intercalated
materials. This article highlights how the Dirac point moves in both the BLG
and bulk-BLG given a different TM intercalated materials. The implications of
controllable electronic structure and properties of intercalated BLG-TM for
future device applications are discussed. This work opens up new avenues for
the efficient production of two-dimensional and three-dimensional carbon-based
intercalated materials with promising future applications in nanomaterial
science.

Materials Science