Effect of O/N substitutive doping on the band structure and transport properties of the zigzag boron nitride narrow-nanoribbons

Abstract

By performing first-principles calculations and non-equilibrium Green's function, the energy band structure, transmission spectrum and current-voltage characteristics of the O-doping zigzag boron nitride narrow-nanoribbons (z-BNNNRs) were investigated. The calculation results show that O-doping remarkably changes the z-BNNNRs energy band structure and transform the material from a semiconductor to a metal. It is also demonstrated that the system exhibits an obvious negative differential resistance (NDR) characteristic. Further investigations revealed that the position and concentration of O-doping also affected the NDR behavior over a certain range of bias. The negative differential conductance (NDC) for edge-doping is greater than that for middle-doping and the maximum of the NDC increases with an increase of the concentration of O-doping. This special electronic transport property of O-doping z-BNNNRs makes it more suitable as a candidate for molecular devices. © Editorial office of Acta Physico-Chimica Sinica.