锯齿形绿色磷烯纳米带电子性质的量子限制和边缘效应
Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
摘要：
采用第一性原理密度泛函理论研究了锯齿型绿色磷烯纳米带（ZGPNR）的量子限制效应和边缘效应对带宽为0.5~3.7 nm的电子性质的影响. ZGPNR从松弛的二维（2D）绿色磷烯单分子层与不同的切割策略，并选择最积极有利的带状配置的尺寸和边缘效应的进一步探索。结果发现，ZGPNR的电子性质与带宽和边缘化学物种密切相关。它们显示出半导体或金属特征，这取决于边缘官能化物种。ZGPNR表现出半导体行为，边缘物种为H、OH、F或Cl（\uppercase \expandafter{\romannumeral1}族），而表现出金属特性，具有原始或O、S边缘（\uppercase \expandafter{\romannumeral2}族）。具有基团\uppercase \expandafter{\romannumeral1}边缘的ZGPNR的导带最低（CBM）和价带最高（VBM）主要位于内部P原子，边缘P和官能化原子的贡献很小。而对于\uppercase \expandafter{\romannumeral2}群边缘，穿过费米能级的电子能带主要由边缘原子贡献。还发现，ZGPNR的带隙和功函数可通过改变带宽度和边缘官能化物种来调节。
英文摘要：
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.
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