Possibility of spin-polarized transport in edge fluorinated armchair boron nitride nanoribbons

Abstract

We predict the possibility of spin based electronic transport in edge fluorinated armchair boron nitride nanoribbons (ABNNRs). The structural stability, electronic and magnetic properties of these edge fluorinated ABNNRs have been systematically analyzed by means of first-principles calculations within the local spin-density approximation (LSDA). Regardless of their width, ABNNRs with F-passivation at only the edge-B atoms are found to be thermodynamically stable and half-metallic in nature. The spin polarized states are found to be ∼0.4 eV more stable than that of spin compensated states. Further, upto 100% spin polarization is expected in ABNNRs with F-passivation at only the edge-B atoms as indicated by the giant splitting of spin states which is observed in the corresponding band structures, DOS and transmission spectrum. The existence of half-metallicity is attributed to the localization of electronic charge at unpassivated edge-N atoms as revealed from the analysis of Bloch states and projected density of states (PDOS). Importantly, present stability analysis suggests that the possibility of experimental realization of spin polarized transport in ABNNRs is more promising via F-passivation of ribbon edges than that of H-passivation. The observed half-metallic nature and large difference in the energies (∼0.4 eV) of spin polarized and spin compensated states projects these half-metallic ABNNRs as potential candidates for inorganic spintronic applications. © The Royal Society of Chemistry 2016.