Lithium adsorption on heteroatom mono and dual doped graphene

Herein, we studied the interaction of lithium with monodoped (X) and dual-doped graphene (XY), X = Al, Si, P and S and Y = B, N and O. Dual-doping is the best choice to modulate the interaction of lithium with graphene. The strongest interaction with lithium was observed for SN-dual-doped graphene, while S-doped and N-doped graphene displayed the weakest interactions. With regards to the electronic properties, for some systems Li adsorption opened a band-gap, while for others restored the Dirac cones and the semimetallic character at the K-point. Therefore, Li-dopingis a useful tool to fine-tune the band gap in mono and dual-doped graphene. (C) 2017 Elsevier B.V. All rights reserved.