Spin filtering in transition-metal phthalocyanine molecules from first principles

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 mo...

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Bibliographic Details
Published in:Frontiers of physics 2017-08, Vol.12 (4), p.79-84, Article 127207
Main Authors: Niu, Li, Wang, Huan, Bai, Lina, Rong, Ximing, Liu, Xiaojie, Li, Hua, Yin, Haitao
Format: Article
Language:English
Subjects:
Astronomy
Astrophysics and Cosmology
Atomic
Chromium
Condensed Matter Physics
Density functional theory
Electrodes
Electrons
Filtration
First principles
Green's functions
Iron
Manganese
Metal phthalocyanines
Molecular
Nanotechnology
Nanowires
negative differential resistance
Optical and Plasma Physics
Particle and Nuclear Physics
phthalocyanine molecule
Physics
Physics and Astronomy
Recent Progress on Quantum Transport in Nano and Mesoscopic Systems
Research Article
spin transport
Sulfur
Transition metals
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Summary: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.
ISSN:2095-0462
2095-0470
DOI:10.1007/s11467-017-0671-0