Modulating the electronic transport properties of zigzag phosphorene nanoribbons through the coupling with the chromium triiodide molecules

Abstract

Based on density functional theory (DFT) and non-equilibrium Green's function (NEGF) method, we have investigated spin-dependent electronic transport properties of zigzag phosphorene nanoribbons (ZPNRs) coupled with chromium triiodide (CrI3) molecules. Three different adsorption models have been considered: CrI3 molecule is placed on ZPNR surface (C-type), and CrI3 molecule is lateral adsorbed on the edge of ZPNR with its molecule panel vertical (V-type) or parallel (P-type). We discovered that ZPNR's electrical transport clearly displays spin polarization, owing to the coupling between ZPNR and CrI3 molecules. And spin-polarization is tightly dependent on the absorbing manners. Moreover, the negative differential resistance (NDR) characteristics can be observed from current-voltage curves and modulated by absorbing molecules. Furthermore, we also discovered that CrI3 is vertically adsorbed on the surface of the ZPNRs has a better spin-polarization efficiency than the other two cases.