9-13 July 2012
Tunable half-metallicity in substitutionally-doped boronitrene
Presented by Dr. Aniekan Magnus UKPONG on 13 Jul 2012 from 08:20 to 08:40
Type: Oral Presentation
Track: Track A - Division for Condensed Matter Physics and Materials
First principles calculations are performed within density functional theory to investigate the effect of dopant clusters on the physical properties of monolayer hexagonal boronitrene. We show that the electronic structure in boronitrene can be tuned to give full spin-polarized currents by embedding self-assembled substitutional complexes of carbon, boron or nitrogen atoms. We find that doping the layer with a hexagonal ring cluster of boron, nitrogen or a star-shaped cluster of carbon atoms induces spontaneous magnetic moments in the layer. Our results show that the geometry of the embedded cluster, the in-plane strain, and the charge state of the layer are relevant means for engineering the electronic degrees of freedom. The hybridization states of both the itinerant and localised defect states are investigated to unravel the origin of the spontaneous magnetic moments.