Certain doping concentrations caused half-metallic graphene

Abstract

The singly B and N doped graphene systems are carefully studied. The highly concentrated dopants cause a spin polarization effect in the systems. The spin polarization limits are affirmed in the singly B and N doped graphene systems through periodic hybrid density functional theory studies. The spin polarization effects must be considered indeed in the B and N doped graphene systems if the dopant concentration is above 3.1% and 1.4%, respectively. The system symmetry cooperating with the presence of the spin polarization brings half-metallic properties into the doping systems. The semiconducting channels in the half-metallic systems are in two different spin directions due to the different electron configurations of the B and N dopants in graphene.