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Bilayer graphene (BLG) is semiconductor whose band gap and properties can betuned by various methods such as doping or applying gate voltage. Here, we showhow to tune electronic properties of BLG by intercalation of transition metal(TM) atoms between two monolayer graphene (MLG) using a noveldispersion-corrected first-principle density functional theory approach. Weintercalated V, Nb, and Ta atoms between two MLG. We found that the symmetry,the spin, and the concentration of TM atoms in BLG-intercalated materials arethe important parameters to control and to obtain a Dirac Cone in their bandstructures. Our study reveals that the BLG intercalated with one Vanadium (V)atom, BLG-1V, has a Dirac Cone at the K-point. In all the cases, the presentDFT calculations show that the 2$p_z$ sub-shells of C atoms in graphene and the3$d_{yz}$ sub-shells of the TM atoms provide the electron density near theFermi level E$\mathrm{_F}$ which controls the material properties. Thus, weshow that out-of-plane atoms can influence in-plane electronic densities inBLG, and enumerate the conditions necessary to control the Dirac point. Thisstudy presents a new strategy for controlling the material properties of BLG sothat they exhibit various behaviors, including: metal, semi-metal, andsemiconductor by varying the concentration and spin arrangement of the TM atomsin BLG while offering insight into the physical properties of 2DBLG-intercalated materials.

Dirac Cone in two dimensional bilayer graphene by intercalation with V, Nb, and Ta transition metals