Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material.
Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material.
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DOI：
10.1021/acs.nanolett.5b05068
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发表时间：
2016-04
期刊：
影响因子：
10.8
通讯作者：
Georg Schusteritsch;M. Uhrin;C. Pickard
中科院分区：
文献类型：
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作者：
Georg Schusteritsch;M. Uhrin;C. Pickard
我们在这里提出了一个二维材料的基础上的一个单一的紫色或希托夫的磷层。使用第一性原理密度泛函理论，我们发现它是非常稳定的，与其他以前提出的单层磷结构。它只需要一个小的能量成本约0.04 eV/原子从它的体结构，希托夫的磷，或结合能为0.3-0.4 J/m（2）每层，这表明在实验中剥离的可能性。我们发现单层Hittorf磷是一种宽带隙半导体，其直接带隙约为2.5 eV，并且我们的计算表明，预计它具有高且高度各向异性的空穴迁移率，其上限位于3000-7000 cm（2）V（-1）s（-1）之间。这些综合性能使单层Hittorf磷成为未来应用于各种技术的非常好的候选者，特别是用于高频电子和在低波长蓝色范围内工作的光电器件。
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of 0.3-0.4 J/m(2) per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf's phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000-7000 cm(2) V(-1) s(-1). These combined properties make single-layered Hittorf's phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating in the low wavelength blue color range.