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We investigated the adsorption and diffusion of lithium atom on graphene like h-BN, h-AlN and h-GaN monolayers for potential applications as an anode for lithium ion batteries using first principles calculations. To find an energetically favorable site, three possible adsorption sites are considered to place the single Li atom on substrates. Our results revealed that lithium atom prefers the hollow site of the monolayer structures rather than the top of B, Al, Ga or N atom. We also obtained the diffusion energy barrier of adsorbed lithium ion through a pathway from one hollow position to another as 0.117, 0.452, and 0.610 eV for h-BN, h-AlN and h-GaN structures, respectively.

A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS