Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons

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.

arXiv comment5 Figures and 5 Pages

References in corpus (18)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Tunable optical properties of multilayers black phosphorus thin films
• Phosphorene nanoribbons, nanotubes and van der Waals multilayers
• Unusual Scaling Laws of the Band Gap and Optical Absorption of Phosphorene Nanoribbons
• Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material
• Edge effects on the electronic properties of phosphorene nanoribbons
• Remarkable effect of stacking on the electronic and optical properties of few layer black phosphorus
• A New Phosphorus Allotrope with Direct Band Gap and High Mobility
• High stability of faceted nanotubes and fullerenes of multi-phase layered phosphorus: A computational study
• Monolayer, Bilayer and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics
• Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations
• Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene