▎ 摘　　要

Motivated by the recent advances of transition-metal-nitrogen-carbon (TM-N-C) materials in catalysis, we investigate the electronic structure and transport properties of FeN3 -embedded armchair and zigzag graphene nanoribbons (FeN3@AGNRs, FeN3@ZGNRs) with different widths. The first-principles results indicate that the FeN 3 induces significant changes on the band structures of both ZGNRs and AGNRs, making the resultant systems quite different from the pristine ones and own room-temperature stable ferromagnetic (FM) ground states. While only FeN3@AGNRs possess a significant spin-dependent negative differential resistance (NDR) and a striking current polarization (nearly 100%) behaviors, due to that FeN3 introduces two isolated spin-down states, which contribute current with different performances when they couple with different frontier orbits. It is suggested that by embedding FeN3 complexes, AGNRs can be used to build spin devices in spintronics.