Half Metallic Behavior in H-Terminated Zigzag BC_2N Nanoribbons

摘要

We study structural, stability, electronic and magnetic properties of zigzag-edged BC_2N nanoribbons (ZBC_2NNRs) with H-termination in the view of first principles calculations. Four kinds of edge arrangements are considered, labeled as B-C, N-C, N-B, and C-C. Interestingly, we find these four types of H-terminated ZBC_2NNRs have various electronic structures. The half-metal and semi-metal are obtained depending on the edge atom alignment. The B-C and N-C ZBC_2NNRs with H-termination are half-metals with antiferromagnetic (AFM) ground states. The magnetic moments of the antiferromagnetic (AFM) state always prefer to locate at the ribbon edges. However, the N-B and C-C ZBC_2NNRs show spin-unpolarized semi-metallic behaviors at ground states. Our results suggest that the H-terminated ZBC_2NNRs can be a promising candidate material in nanoelectronics and nanospintronics.