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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study
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Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study

机译：蓝磷纳米带和纳米管的电子结构和载流子迁移：第一性原理研究

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摘要

Blue phosphorus is a new graphene-like material which has already been proven thermostable in theory, and the synthesis of it on experiment can also be expected. Here, we have investigated the electronic structures and carrier mobilities of armchair and zigzag monolayer blue phosphorus nanoribbons (PNRs) and nanotubes (PNTs) using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is found that both PNRs and PNTs are indirect-gap semiconductors with a considerable energy gap. The numerical calculation results indicate that the armchair PNTs, zigzag PNTs, and armchair PNRs have the characteristics of p-type semiconductors in electrical conduction, because the hole mobility is over 1 order larger than the electron mobility. However, the electron mobility is greater than the hole mobility in zigzag PNRs. Owing to the existing p(x) orbitals (in-plane and along ribbon direction), which are very sensitive to the atomic structure strain, the band edges will be significantly changed under strain which results in a linear decrease of the gap of PNRs and PNTs with deformation aggravation. The charge mobilities can also be effectively regulated by the strain.
机译：蓝磷是一种新的类石墨烯材料，在理论上已经被证明是热稳定的，并且可以预期在实验中合成它。在这里，我们使用密度泛函理论与玻尔兹曼输运方法结合弛豫时间近似方法研究了扶手椅和曲折单层蓝磷纳米带（PNR）和纳米管（PNT）的电子结构和载流子迁移率。发现PNR和PNT都是具有相当大的能隙的间接间隙半导体。数值计算结果表明，由于空穴迁移率比电子迁移率大1个数量级，因此扶手椅型PNT，Z字形PNT和扶手椅型PNR具有p型半导体的导电特性。但是，电子迁移率大于之字形PNR中的空穴迁移率。由于对原子结构应变非常敏感的现有p（x）轨道（面内和沿带状方向），在应变作用下，能带边缘将发生明显变化，从而导致PNR和变形加剧的PNT。电荷迁移率也可以通过应变有效地调节。

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