Black phosphorus is an emerging material in nanoelectronics and nanophotonics due to its high carrier mobility and anisotropic in-plane properties. In addition, the polymorphism of phosphorus leads to numerous searches for new allotropes that are more attractive than black phosphorus in a variety of applications. On the basis of ab initio evolutionary crystal structure search computation, we report the prediction of a phosphorus allotrope called green phosphorus (λ-P), which exhibits direct band gaps ranging from 0.7 to 2.4 eV and strong anisotropy in optical and transport properties. Free-energy calculations show that a single-layer form, termed green phosphorene, is energetically more stable than blue phosphorene, and a phase transition from black to green phosphorene can occur at temperatures above 87 K. We suggest that green phosphorene can be synthesized on corrugated metal surfaces rather than clean surfaces due to its buckled structure, providing guidance to achieving epitaxial growth.

中文翻译：

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可调直接带隙和高迁移率预测绿色磷

黑磷由于其高的载流子迁移率和各向异性的面内特性而成为纳米电子学和纳米光子学中的新兴材料。另外，磷的多态性导致了对新同素异形体的大量搜索，在各种应用中，新同素异形体比黑磷更具吸引力。在基础从头通过演化晶体结构搜索计算，我们报告了一种称为绿色磷（λ-P）的磷同素异形体的预测，该同素异形体在0.7至2.4 eV的范围内表现出直接的带隙，并且在光学和传输特性方面具有很强的各向异性。自由能计算表明，单层形式的绿色磷光体在能量上比蓝色磷光体更稳定，并且在高于87 K的温度下会发生从黑色到绿色磷光体的相变。我们建议可以在以下条件下合成绿色磷光体：波纹金属表面而不是清洁表面，因为其具有弯曲结构，为实现外延生长提供了指导。