Realizing Diverse Electronic And Magnetic Properties In Hybrid Zigzag Bnc Nanoribbons Via Hydrogenation

The successful fabrication of graphene has brought a great revolution in material science in view of the unusual properties, such as excellent mechanical strength,massless Dirac Fermion behavior and remarkable electrical conductivity at room temperature. The rapid development in the graphene-based nanomaterials has also promoted the extensive investigations on not only the inorganic analogues but also correlative hybrid systems. Particularly, the hybrid BNC systems have rapidly become one of the hottest stars in experimental and theoretical investigations, which are more superior than the properties of those pure carbon-based and BN-based nanomaterials.By means of the first-principles DFT computations, we systematically investigate the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated zigzag BNC nanoribbons(fH-zBNCNRs and pH-zBNCNRs) with the interfacial N-C or B-C connection. It is revealed that in the lowest-lying configuration of hybrid fH-zBNCNR, the constituent C and BN segments can possess the respective chair and boat conformations and both of them are connected by the chair mode,independent of the N-C/B-C interface. Changing the ribbon width and the ratio of BN to C parts can endow these f H-zBNCNR systems with the abundant electronic and magnetic properties involving the nonmagnetic(NM) semiconductor, ferromagnetic(FM) metallicity, antiferromagnetic(AFM) metallicity as well as AFM half-metallicity. Besides, manipulating the hydrogenation pattern and ratio can also bring the rich electronic and magnetic behaviors in pH-zBNCNRs, where the NM semiconductor, AFM semiconductor, AFM metallicity and even AFM spin gapless semiconductor are observed. Additionally, the origination of magnetism in these hydrogenated zBNCNRs is analyzed in detail. Finally, all these hydrogenated BNC structures can possess the favorable formation energy, large binding energy per hydrogen atom and high thermal stability, indicating a great possibility of their experimental realization by hydrogenating the pristine zBNCNRs. These valuableinsights can be advantageous for promoting the hybrid BNC-based nanomaterials in the applications of spintronics and multifunctional nanodevices.