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arXiv · 1702.07587

Spin filtering in transition-metal phthalocyanine molecules from first principles

Li Niu·Huan Wang·Lina Bai·Ximing Rong·Xiaojie Liu·Hua Li·Haitao Yin
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Abstract

Using first-principles calculations based on density functional theory and the nonequilibrium Green 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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Li Niu, Huan Wang, Lina Bai, Ximing Rong, Xiaojie Liu, Hua Li, Haitao Yin. 2017-02-24. Spin filtering in transition-metal phthalocyanine molecules from first principles. https://arxiv.org/abs/1702.07587

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