LAUSR

Based on first-principles calculations, the evolution of hybrid interface states (HISs) from a single spinterface to a magnetic molecular junction and their contribution to the spin-dependent electron transport are investigated. It is demonstrated that the spin polarization of HISs may be conserved or eliminated by relying on the spin configuration of the electrodes. By comparing the results of 1,4-benzene-dithiolate (1,4-BDT) and 1,3-benzene-dithiolate (1,3-BDT) magnetic junctions, the transport calculations explore two entirely different transmission abilities of HISs. An efficient transmission close to 1 is achieved for the 1,4-BDT junction while a strongly suppressed one (~0.1) is achieved for the 1,3-BDT junction. An apparent enhancement of magnetoresistance by HISs is realized in the 1,4-BDT junction. The intrinsic mechanism is revealed by analyzing the transmission pathway and interfacial structures. This work indicates the promising prospect of HISs in improving the performance of molecular spintronic devices in the case of suitable interfacial designs.