Three allotropic forms of phosphorene (Blue, Green and Black) are studied from both structural and electronic points of view. P-P bonds orientation change from vertical to lateral directions is behind the change from Blue to Black forms via Green one. The energetic profile shows that this conversion could take place easily. The rippling mode of the phosphorene sheet is rationalized using the naturel bond orbital (NBO) analysis. We present the landforms of these sheets as a result of MOs interaction depending on the kind (σ, σ^∗ and/or LP), on the mode (lateral or axial), and on the position (geminal, vicinal or remote) of these MOs leading to an electronic delocalization phenomenon called hyperconjugation. The conversion Blue-Green-Black phosphorenes is accompanied by a change of properties, for example, from natural band gap (Blue form) to a sizable and tunable one (Green and Black forms). This change would confer to phosphorene the ability to be involved in the electronics and optoelectronics manufacturing. The geometrical optimization and the hyperconjugative rationalization were undertaken at B3LYP/6-311+G(d,p) level of theory and NBO partitioning scheme respectively.

从结构和电子的角度研究了磷的三种同素异形形式（蓝色，绿色和黑色）。PP键的方向从垂直方向改变到横向方向是通过绿色从蓝色到黑色形式变化的背后。充满活力的配置文件显示此转换可以轻松进行。磷片的波纹模式使用自然键轨道（NBO）分析进行了合理化。我们根据MOs相互作用的种类（σ，σ ^∗和/或LP），在这些MO的模式（横向或轴向）和位置（双子，邻或远）上会导致电子离域现象，称为超共轭现象。蓝绿色-黑色磷光体的转变伴随着性质的变化，例如，从自然带隙（蓝色形式）到可调整的大小（绿色和黑色形式）。这种变化将使磷具有参与电子和光电子制造的能力。分别在B3LYP / 6-311 + G（d，p）的理论水平和NBO分配方案下进行了几何优化和超共轭合理化。