Density functional calculations of Lithium-doped few-layer ABA-stacked graphene supported on Pt and Si-terminated SiC surfaces

Using density functional theory, we investigate the charge distribution in c direction in few-layer ABA-stacked graphene with both sides or only one side doped. It is found that, as the graphene is doped with a donor on each side, the charge transfer will take place between the dopant and its nearest carbon layer. However, in the dual-sided doping with a donor and an acceptor on each side, the carbon layer adjacent to the acceptor tends to be charge neutral. Such behavior can be explained by a multi-layer capacitor model, which shows electrostatic effect plays a crucial role in determining charge distribution.