Spin filtering in transition-metal phthalocyanine molecules from first principles
Li Niu1,Huan Wang1,Lina Bai1,Ximing Rong2,Xiaojie Liu1(),Hua Li1,Haitao Yin1()
1. Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China 2. Department of Physics and the Center of Theoretical and Computational Physics, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China
Using first-principles calculations based on density functional theory and the nonequilibrium Green’s function formalism, we studied the spin transport through metal-phthalocyanine (MPc, M=Ni, Fe, Co, Mn, Cr) molecules connected to aurum nanowire electrodes. We found that the MnPc, FePc, and CrPc molecular devices exhibit a perfect spin filtering effect compared to CoPc and NiPc. Moreover, negative differential resistance appears in FePc molecular devices. The transmission coefficients at different bias voltages were further presented to understand this phenomenon. These results would be useful in designing devices for future nanotechnology.
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