Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons (1911.01751v1)

Abstract: First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H, OH, F, Cl, O, and S for the ribbons width in the range of 0.5 ~{} 3.7 nm. The ZGPNRs were obtained from the relaxed two-dimensional (2D) green phosphorene monolayer with different cutting strategies and the most energetically favorable ribbon configuration was selected for further exploration of the size and edge effects. It was found that the electronic properties of the ZGPNRs are strongly associated with the ribbon width and edge chemical species. They show either semiconducting or metallic features depending on the edge functionalization species. The ZGPNRs show semiconducting behavior with the edge species of H, OH, F, or Cl (Group \uppercase\expandafter{\romannumeral1}), while exhibit metallic characteristics with pristine or O, S edges (Group \uppercase\expandafter{\romannumeral2}). The conduction band minimum (CBM) and valence band maximum (VBM) of the ZGPNRs with the Group \uppercase\expandafter{\romannumeral1} edge are primarily located at the inner P atoms and the edge P and functionalization atoms have little contribution. However, for the Group \uppercase\expandafter{\romannumeral2} edge, the electronic bands crossing the Fermi level are dominantly contributed by the edge atoms. It was also found that the band gap and work function of the ZGPNRs are tunable by varying ribbon width and edge functionalization species.