Edge reconstruction effect in pristine and H-passivated zigzag silicon carbide nanoribbons

Abstract

The edge reconstruction effect of the zigzag silicon carbide nanoribbons (zz SiC NRs) to a stable line of alternatively fused seven and five membered rings without and with H passivation have been studied using first principles density functional theory (DFT). The both side's edges of the pristine SiC are respectively terminated by Si and C atoms and are called the Si-edge and the C-edge, respectively. In the un-passivated systems, the C-edge reconstructed (Crc) could effectively lower the edge energy of the system, while the Si-edge reconstructed (Sirc) could raise the edge energy of the system. Thus, the Crc edge is the best edge for the edge reconstruction of the system, while the both edge reconstructed (brc) system is the metastability. Moreover, the brc system has a nonmagnetic metallic state, whereas the Crc system, as well as Sirc system, has a ferromagnetic metallic state. The edge reconstructed destroys the magnetic moment of the corresponding edge atoms. The magnetic moment arises from the unreconstructed zigzag edges. The pristine zz edge system has a ferrimagnetic metallic state. However, in the H-passivated systems, the unreconstructed zigzag edge (zz-H) is the best edge. The Crc-H system is the metastability. The Sirc-H system has only slightly higher energy than the Crc-H system, whereas the brc-H system of the pristine SiC NR has the highest edge energy. Thus, the H passivation would prevent the occurrence of edge reconstruction. Moreover, H passivation induces a metal-semiconductor transition in the zz and brc SiC NRs. Additionally, except for brc-H system which has non-magnetic semiconducting state, the zz-H, Crc-H, and Sirc-H systems have the magnetic state.