Size and strain effects on mechanical and electronic properties of green phosphorene nanoribbons
Size and strain effects on mechanical and electronic properties of green phosphorene nanoribbons
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DOI：
10.1063/1.5054619
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发表时间：
2018-11
期刊：
影响因子：
1.6
通讯作者：
Evan Garrison;Candace K. Chan;Xihong Peng
中科院分区：
文献类型：
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作者：
Evan Garrison;Candace K. Chan;Xihong Peng
最近，一种名为绿色磷的磷异构体被理论预测为与黑磷类似的层间相互作用，从而表明单独的层可以被机械剥离形成被称为绿色磷的二维(2D)层。在这项工作中，我们用密度泛函理论研究了沿扶手椅和之字形方向的绿色磷烯纳米带的性质，这些带的宽度可达57A。研究了带材宽度和应变对带材力学性能和电学性能的影响。研究了带材的杨氏模数、量子限制对带隙的影响以及应变对带结构的影响。结果表明，绿色磷光带具有显著的各向异性，扶手椅绿色磷光带(AGPNR)的杨氏模数为10~35 GPA，锯齿形绿色磷光带(ZGPNR)的杨氏模数为160~170 GPA，与2D片材的杨氏模数相同。在所研究的宽度范围内，功函数在5 eV∼5.7 eV之间。讨论了尺寸和应变在带材中触发直接-间接带隙转变及其转变机制。最近，理论上预测了一种名为绿色磷的磷异构体，其层间相互作用与黑磷相似，从而表明单独的层可以被机械剥离形成称为绿色磷的二维(2D)层。在这项工作中，我们用密度泛函理论研究了沿扶手椅和之字形方向的绿色磷烯纳米带的性质，这些带的宽度可达57A。研究了带材宽度和应变对带材力学性能和电学性能的影响。研究了带材的杨氏模数、量子限制对带隙的影响以及应变对带结构的影响。结果表明，绿色磷光带具有显著的各向异性，扶手椅绿色磷光带(AGPNR)的杨氏模数在10~35 GPA之间，锯齿形绿色磷光带(ZGPNR)的杨氏模数在160~170 GPA之间，两者具有相同的数量级。
Recently, a phosphorus isomer named green phosphorus was theoretically predicted with a similar interlayer interaction compared to that of black phosphorus, thus indicating that individual layers can be mechanically exfoliated to form two-dimensional (2D) layers known as green phosphorene. In this work, we investigated the properties of green phosphorene nanoribbons along both armchair and zigzag directions with ribbon widths up to 57 A using density functional theory. Effects of ribbon width and strain on the mechanical and electronic properties of the ribbons were studied. The Young’s modulus, effect of quantum confinement on the band gap, and effect of strain on the band structures of the ribbons were investigated. The green phosphorene ribbons were found to exhibit prominent anisotropic properties, with the Young’s modulus in the range of 10-35 GPa for the armchair green phosphorene nanoribbons (AGPNR) and 160-170 GPa for the zigzag green phosphorene nanoribbons (ZGPNR), which are the same order of magnitude as those of the 2D sheets. The work function was found to be between 5 eV ∼ 5.7 eV for the range of widths studied. Both size and strain trigger direct-indirect band gap transitions in the ribbons and their transition mechanisms were discussed.Recently, a phosphorus isomer named green phosphorus was theoretically predicted with a similar interlayer interaction compared to that of black phosphorus, thus indicating that individual layers can be mechanically exfoliated to form two-dimensional (2D) layers known as green phosphorene. In this work, we investigated the properties of green phosphorene nanoribbons along both armchair and zigzag directions with ribbon widths up to 57 A using density functional theory. Effects of ribbon width and strain on the mechanical and electronic properties of the ribbons were studied. The Young’s modulus, effect of quantum confinement on the band gap, and effect of strain on the band structures of the ribbons were investigated. The green phosphorene ribbons were found to exhibit prominent anisotropic properties, with the Young’s modulus in the range of 10-35 GPa for the armchair green phosphorene nanoribbons (AGPNR) and 160-170 GPa for the zigzag green phosphorene nanoribbons (ZGPNR), which are the same order of ma...