Novel magnetic and transport properties of FePP@GNP bilayers formed by Fe-porphyrin embedded into graphene nanopieces

Abstract A series of FePP@GNP bilayer systems formed by Fe-porphyrin (FePP) embedded into graphene nanopieces (GNP) are predicted to possess novel magnetic and transport properties by using density functional theory (DFT) and non-equilibrium Green's function (NEGF) calculations. All these systems exhibit a ferromagnetic (FM) ground state. The packing styles and the size of the tailored pieces can both affect the conductivity. Electron transport in BL(FePP@GNP) mainly depends on the inter-plane channel. The inter-plane channel mainly derives from the Fe-Fe interaction. Polarized transport character is found for all considered systems. For small piece junctions, the computed spin filter efficiency (SFE) within the bias range of −1.0 V–1.0 V can be greater than 80%. Furthermore, large piece junctions exhibit evident negative differential resistance (NDR) behavior. In addition, an interesting current flip behavior is observed for the large AB′-stacking bilayer. These novel features of BL(FePP@GNP) systems may have implications to nanoelectronic design.