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Electronic and Spintronic Properties of Armchair MoSi2N4 Nanoribbons Doped by 3D Transition Metals
Xiao-Qian Su1, Xue-Feng Wang1,2
1Jiangsu Key Laboratory of Thin Films, Institute of Theoretical and Applied Physics, School of Physical Science and Technology, Soochow University, 1 Shizi Street, Suzhou 215006, China.
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.
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