Effect of SW defect on structural and transport properties of silicene nanoribbons

Using density functional theory and nonequilibrium Green's function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons (SiNRs) with Stone–Wales (SW) defect. The calculated formation energy is significantly lower than that of graphene and silicene, which implies the high stability of such defect in SiNRs. Negative differential resistance (NDR) can be observed within certain bias voltage range in both perfect and SW-defected SiNRs. In order to elucidate the mechanism, the NDR behavior, the transmission spectra and molecular projected self-consistent Hamiltonian (MPSH) states are discussed in details.