Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes

The Journal of Chemical Physics
Xin ShenShimin Hou

Abstract

We present a theoretical study of the spin transport through a manganese phthalocyanine (MnPc) molecule sandwiched between two semi-infinite armchair single-walled carbon nanotube (SWCNT) electrodes. Ab initio modeling is performed by combing the nonequilibrium Green's function formalism with spin density functional theory. Our calculations show that MnPc not only can act as a nearly perfect spin filter, but also has a large transmission around the Fermi level, which is dominated by the highest occupied molecule orbital (HOMO). The HOMO of MnPc is found to be a singly filled doubly degenerate molecular orbital, where the electrodes' Fermi level can easily pin. The spin filter effect of MnPc is very robust regardless of whether the open ends of the SWCNT electrodes are terminated by hydrogen, fluorine, or carbon dimers, demonstrating its promising applications in future molecular spintronics.

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Citations

Jan 25, 2013·The Journal of Chemical Physics·Haiqing WanGuanghui Zhou
May 9, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Feifei LiQunxiang Li
Oct 23, 2012·Physical Review Letters·A StróżeckaJ J Palacios
Mar 13, 2020·Physical Chemistry Chemical Physics : PCCP·Deobrat SinghRajeev Ahuja
Jan 5, 2018·Physical Chemistry Chemical Physics : PCCP·Dongqing ZouDesheng Liu
Sep 30, 2014·Journal of the American Chemical Society·Aldilene Saraiva-SouzaMark A Ratner
Jul 14, 2011·Journal of the American Chemical Society·Vihar P Georgiev, John E McGrady

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