Abstract The complex variation of electronic properties and carrier mobility of four typical allotropes of phosphorus are investigated using first-principles calculations of bi-axial strain. Our study shows that the electronic properties and carrier mobility of single-layer α-, β-, γ- and δ-P are sensitive to bi-axial strain, and that the carrier mobility can even be increased by several orders of magnitude under specific tensile or compressive strain. Moreover, the anisotropy of their mobility in the two-dimensional plane shows different changes according to the variation of the bi-axial strain. In particular, the electron mobility of α-P (γ-P) along the two main axis directions is reversed when the bi-axial strain increased by 5% (−4%). This transformation is mainly caused by changes in the effective mass anisotropy due to alterations in band dispersion under external strain, as illustrated by the distribution of effective mass anisotropy and the corresponding changes of electronic properties under strain.

中文翻译：

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通过双轴应变获得单层磷同素异形体的高度各向异性和可调电荷载流子

摘要 利用双轴应变的第一性原理计算研究了磷的四种典型同素异形体的电子性质和载流子迁移率的复杂变化。我们的研究表明，单层 α-、β-、γ- 和 δ-P 的电子特性和载流子迁移率对双轴应变敏感，并且在特定条件下载流子迁移率甚至可以提高几个数量级。拉伸或压缩应变。此外，它们在二维平面内的迁移率各向异性根据双轴应变的变化表现出不同的变化。特别是，当双轴应变增加 5% (-4%) 时，α-P (γ-P) 沿两个主轴方向的电子迁移率发生逆转。