Electronic and Spintronic Properties of Armchair MoSi2N4 Nanoribbons Doped by 3D Transition Metals

Abstract

Structural and physical properties of armchair MoSi2N4 nanoribbons substitutionally doped by 3d transition metals (TM) at Mo sites are investigated using the density functional theory combined with the non-equilibrium Green’s function method. TM doping can convert the nonmagnetic direct semiconductor into device materials of a broad variety, including indirect semiconductors, half semiconductors, metals, and half metals. Furthermore the 100% spin filtering behavior in spin-up and spin-down half metals, a negative differential resistance with peak-to-valley ratio over 140 and a rectification effect with ratio over 130 are predicted, as well as semiconductor behavior with high spin polarization.