DFT CALCULATIONS OF THE ELECTRONIC STRUCTURE AND INTERLAYER INTERACTION IN THE Li-INTERCALATED GRAPHENE BILAYER

The electronic band structure, density of states ( DOS) and interlayer interaction in Li-intercalated graphene bilayers are studied by means of density functional theory ( DFT) calculations. It has been found that for a pristine bilayer, the relative shift of graphene layers from AB stacking configuration, pertinent to a bulk graphite, to AA configuration results in the opening of the bandgap at Fermi level, so that the bilayer becomes a semiconductor. The Li intercalation of the graphene bilayer significantly increases the density of states at Fermi level, which can be considered as an increased metallicity. The electronic density in the space between graphene layers also substantially increases and leads to related increase of the interlayer interaction. We hope that the obtained results of calculations will be useful for various applications of Li-intercalated graphene layers in nanoelectronics.