Cross-plane transport in cyclo[18]carbon-based molecular devices

Abstract

The isolated cyclo[18]carbon (C18) has a vertically discrete π-electron conjugate system that possesses unique electronic properties. However, the exploration on cross-plane transport properties of C18-based molecular devices is still in a rudimentary stage. In this work, we propose a type of spin-filtering device with AA-stacked C18 as the central molecule sandwiched between two zigzag-edged graphene nanoribbons (ZGNRs) and investigate the cross-plane transport behaviors in terms of a nonequilibrium Green's function method and a density functional theory. We find that it exhibits the integrated effect of negative differential resistance, spin-filtering, switching, and half-metallic properties. Moreover, it shows conspicuous magnetoresistance (MR) and rectification effects. The MR can be up to 12 480% when it is clamped vertically between two ZGNRs, and the rectification ratio can reach 2926 through inserting a transition metal atom V. Our results provide an avenue for the design of next-generation carbon-based molecular spintronic devices.