Study of Antimony‐Doped Silicene Nanoribbons in the Electric Field

Abstract

AbstractSilicene is a structure made of silicon atoms with a honeycomb hexagonal configuration. Silicene is not a flat structure like graphene, it has buckling. Silicene nanoribbons (SiNRs) are low‐dimensional structures built from silicene with chemically modified edges. The electronic properties of SiNRs also depend on the modification elements at the two edges. The antimony element will be doped in the SiNRs, and the electric field acting on the system is a constant electric field 0.3 V Å‐1. The configurations are stable after optimization by density function theory (DFT), and the energies of formation of the systems will also be calculated. The energy bands, states of the configurations will be plotted, analyzed, and compared. The structures after doping are all semi‐metallic, the band gap has disappeared. The partial states are also investigated, which depends on the density of particles per unit cell.