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 I), while exhibit metallic characteristics with pristine or O, S edges (Group II). The conduction band minimum (CBM) and valence band maximum (VBM) of the ZGPNRs with the Group I edge are primarily located at the inner P atoms and the edge P and functionalization atoms have little contribution. However, for the Group II 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.

Edge-enhanced super microgenerator based on a two-dimensional Schottky junction

“…This is due to the elimination of the influence of dangling bonds at the edge of the graphite flake, which is a better way to form SMGs. In addition, the edges of two-dimensional materials are crucial as they often exhibit unique physical properties like edge conductive states [35], quantum confinement effects [36], tunable magnetism [37] and distinct chemical characteristics like reactivity and catalysis [38]. In Transition Metal Dichalcogenides (TMDs), edge structures significantly impact electronic device performance, especially in charge transport [26], such as forming natural p-n junctions [39].…”

Edge effects on the intrinsic magnetism in ferromagnetic triangular phosphorene quantum dots using fully spin-polarized calculations

“…One of the 2D systems, isolated through exfoliation from black phosphorus, is phosphorene with a puckered lattice structure and strong intralayer bonding [7][8][9][10]. Besides the 2D layered structure, confining phosphorene into one and zero-dimensional (1D and 0D) nanostructures have attracted extensive attention due to their edge effects in electronic [11][12][13][14], transport [15], and thermal [16,17] properties and also optoelectronic applications [18][19][20]. The experimental synthesis of phosphorene quantum dots by liquid exfoliation technique [21,22] has fostered intensive theoretical investigations in both the tightbinding model and density functional theory (DFT).…”