Efficient spin filter based on FeN _4 complexes between carbon nanotube electrodes

摘要

We present a theoretical study to explore the spin transport properties of FeN _4 complexes sandwiched between two armchair (5, 5) carbon nanotube (CNT) electrodes. The abinitio modeling is performed by combining the spin-dependent density functional theory with nonequilibrium Greens function formalism. The calculated results clearly demonstrate that the transport properties of FeN _4 complexes are sensitive to the contact configuration. Near the Fermi level the conductance through three examined junctions is mainly governed by the spin-up electrons. The FeN _4 complex coupled to CNT electrodes with the π-type contact conjugation can act as a nearly perfect spin filter, and its spin filter efficiency is up to 98.0%. Our theoretical results demonstrate that FeN _4 complexes are promising for future molecular spintronics devices.