First-principles study on electronic and magnetic properties of MnO3 superhalogen cluster-doped bilayer graphene

Abstract

Stability and magnetism of MnO3 superhalogen clusters embedded in bilayer graphene are investigated on the basis of first-principles calculations. MnO3-doped bilayer structures exhibit negative formation energies; by comparison, MnO3 embedded in monolayer graphene shows higher negative formation energy. Compared to MnO3-doped monolayer graphene MnO3-doped bilayer structures have higher structural stability due to higher binding energies. The charge from the lower graphene layer by MnO3 clusters then transfers to the upper layer graphene. The significant p-d hybridization between C and O atoms in graphene and Mn atoms leads to the exchange interaction causing the spin polarization of bilayer graphene. The MnO3 doped structures exhibit a half-metal nature with potential applications for spin field effect transistors (spin-FETs).