First-principles study on the electronic, magnetic and spin transport properties of CU(6bpyNO)Cl2

Abstract

The electronic structure and magnetic properties of organic Cu(6bpyNO)Cl2 have been studied by using the first-principles calculations based on density-functional theory. It is shown that the total spin magnetic moment per molecule is about 2.00µB, which mainly comes from the Cu2+. Cu(6bpyNO)Cl2 has a semiconductor characteristic. We also calculate the spin transport properties of Cu(6bpyNO)Cl2 connected with gold electrodes by using the density-functional theory combined with the nonequilibrium Green's function, and find it exhibits nearly 100% spin polarization and obvious negative differential resistance effect, which are explained by the calculated spin-polarized transmission spectra. These studies indicate that Cu(6bpyNO)Cl2 should be useful in organic spintronic applications.