Certain doping concentrations caused half-metallic grapheme

الملخص EN

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.