Perfect spin filtering by symmetry in molecular junctions

Abstract

Obtaining highly spin-polarized currents in molecular junctions is crucial and important for nanoscale spintronics devices. Motivated by our recent symmetry-based theoretical argument for complete blocking of one spin conductance channel in model molecular junctions [A. Smogunov and Y. J. Dappe, Nano Lett. 15, 3552 (2015)], we explore the generality of the proposed mechanism and the degree of achieved spin-polarized current for realistic molecular junctions made of various ferromagnetic electrodes (Ni, Co, Fe) connected by different molecules (quaterthiophene or p-quaterphenyl). A simple analysis of the spin-resolved local density of states of a free electrode allowed us to identify the Fe(110) as the most optimal electrode, providing perfect spin filtering and high conductance at the same time. These results are confirmed by ab initio quantum transport calculations and are similar to those reported previously for model junctions. It is found, moreover, that the distortion of the p-quaterphenyl molecule plays an important role, reducing significantly the overall conductance.