Tuning the magnetic behavior and transport property of graphene by introducing dopant and defect: A first-principles study

Using density functional theory and nonequilibrium Green’s function (NEGF) formalism, we have theoretically investigated the magnetic and transport property of graphene by introducing dopant and defect. While the quasi-linear energy dispersion near the Dirac point remains and no magnetic property appears, graphene of p-type doping and n-type doping can be induced through doping with B and N atoms, respectively. It demonstrates that vacancy or metal doping can induce spontaneous magnetization. The current versus voltage simulation reveals device based on the N-doped graphene could have much higher conductance than that using pristine or B-doped graphene.