The density functional theory investigation showed that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations showed that, the potential barrier for lithium diffusion on boron-doped graphene was higher than that of intrinsic graphene. The potential barrier was up to 0.22eV when 6 boron atoms doped (B6C26), which was the lowest potential barrier in all the doped graphene. The potential barrier was dramatically affected by the surface structure of graphene.

Density Functional Theory Prediction for Diffusion of Lithium on Boron-Doped Graphene Surface. Gao, S., Ren, Z., Wan, L., Zheng, J., Guo, P., Zhou, Y.: Applied Surface Science, 2011, 257[17], 7443-6