Theoretical Investigation On The Electronic And Magnetic Properties Of The Edge-Modified Zigzag SiC Nanoribbons

Since the successful fabrication of graphene in experiment as well as grephenenanoribbons (GNRs), graphene has opened new avenues of materials research andnaturally aroused tremendous interest in the family of carbon-based nanomaterials andeven the inorganic nanomaterials. As analogues of GNRs, SiC nanoribbons (SiCNRs)are becoming the rising star amongst the inorganic counterparts of carbon-basednanomaterials, which superior characteristics caused widely experimental andtheoretical research on SiC nanomaterials. However, the zigzag silicon carbidenanoribbons (zSiCNR) with a bottleneck about the energy degeneracy between FMand AFM states, is not conducive to the application of functional nanodevices.In order to overcome this bottleneck, based on density functional theory (DFT)computations, we perform a systematic computation to investigate the effect ofunilateral/bilateral modification by employing electron donor/acceptor groups namely,CH3, OH, NH2, CN and NO2, on the geometry, electronic and magnetic properties aswell as the edge stabilities of zSiCNR. We find that the edge medication withdonor/acceptor group can effectively solve the problem of the magnetic degeneracy ofthe pristine zSiCNR, even the sole intriguing antiferromagnetic (AFM)half-metallicity, AFM metallicity and ferromagnetic (FM) metallicity can be achieved，and these group modified systems typically exhibit higher stability. Obviously, thiskind of a new edge modification strategy can effectively modulate the electronic andmagnetic properties of the zSiCNR, and will be advantageous for promotingSiC-based nanomaterials in the application of spintronics and multifunctionalnanodevices in the near future.