Nitrogen and Boron substitutional doped zigzag silicene nanoribbons: Ab initio investigation

摘要

We performed a spin polarized density-function theory study of the stabilities, electronic and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) substitutionally doped with a single N or B atom located at various sites ranging from edge to center of the ribbon. From minimization of the formation energy, it is found that the substitutional doping is favorable at edge of the ribbon. A single N or B atom substitution one edge Si atom of ZSiNRs can greatly suppress the spin-polarizations of the impurity atom site and its vicinity region, and leads to a transition from antiferromagnetic (AFM) state to ferromagnetic(FM) state, which is attributed to the splitting of the original spin degenerate edge bands. A single N atom doped ZSiNRs still keep semiconductor property but a single B atom doped ZSiNRs exhibit a half-metallic character. Our results reveal that substitution doped ZSiNRs have potential applications in Si-based nanoelectronics, such as field effect transisitors (FETs),negative differential resistance (NDR) and spin filter (SF) devices.