▎ 摘　　要

By employing molecular dynamics (MD) simulations based on empirical potentials and density functional theory, we demonstrate that the electronic properties of bilayer graphene could be tailored by means of low-energy ion irradiations. We first performed MD simulations to investigate the doping and intercalation effect in bilayer graphene induced by low-energy B and N bombardment. Our simulation shows that there are two maximal probabilities for perfect substitution of a carbon atom with incident B or N, corresponding to the two layers. The highest substitutional probability is observed for N irradiation which is 38% at 70 eV in the upper layer and 33% at 110 eV in the lower layer. We have calculated the energy bands for all the atomic configurations that appear after the bombardment of B and N and show that the band gap of bilayer graphene can be widely tuned via the incorporation of B and N into the bilayer graphene. The maximal band gap is found to be 392.1 meV when the B implants into a graphene layer with the knocked C forms a C-C dumbbell defect in another layer. We also investigate the probability of Au intercalated into the bilayer graphene and show that up to 93% of incident Au can be trapped between the two layers when the incident energy is close to 90 eV, which gives rise to the n-type doping of graphene. The present results demonstrate that ion irradiation is an effective route to manipulate the structure of bilayer graphene and thus provide a way for controllable modification of its electronic properties for a variety of future nanoelectronic applications.