The effects of metal-cluster on electronic transport of graphene with vacancy studied by first-principles

The configurations of Agn (n = 1-6) clusters adsorbed at the single and double vacancies of graphene were obtained by density functional theory, and the effect on the electronic transport was studied by non-equilibrium Green's function. It was shown that the conductance of graphene with the clusters adsorbed at the vacancies (concentration of 0.8 at%) increases monotonically with the adsorption energy, which oscillates as 'n' increasing from 1 to 6, and the conductance of the defective graphene can be improved by more than 20% (or 50%) if some of the clusters are adsorbed at the vacancies.