The electronic and optical properties of black phosphorene with different bent angle are studied using density functional theory based on the first-principles. Within the scope of our study, it was found that the phosphorene becomes less stable with the increasement of bending deformation. Bending deformation has great impact on the electronic and optical properties on phosphorene. The bandgap degrades a little at [Formula: see text] bent angle, and then increases when the bent angle does not surpass [Formula: see text], after which the bandgap decreases with the increasement of bending deformation. Besides, the bandgap of black phosphorene occurs a direct to indirect transition at [Formula: see text] bent angle. The bandgap calculated by HSE06 is larger than PBE functional, but the law of changes is consistent. By analyzing the density of states, we concluded that all the undeformed and deformed phosphorene structures have a strong sp orbital hybridization. Besides, the p orbits have narrower gap than s orbits, which causes the narrower bandgaps of these structures. From the analysis of optical properties, we concluded that the black phosphorene with [Formula: see text] bent angle has the highest absorption coefficient. All structures under bending deformation have higher reflectivity peak than intrinsic black phosphorene, among these structures, the black phosphorene with [Formula: see text] bent angle has the highest reflectivity. The novel optical property is observed at the [Formula: see text] deformed structure, it stops absorbing (reflecting) light first. Redshift and blueshift phenomena are observed at the highest absorption peak and reflectivity peak.

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弯曲变形调节黑色磷光体的电子和光学性质

采用基于第一性原理的密度泛函理论研究了不同弯曲角度的黑色磷光体的电子和光学性质。在我们的研究范围内，发现随着弯曲变形的增加，磷烯变得不太稳定。弯曲变形对磷烯的电子和光学性质有很大影响。带隙在[公式：见文]弯曲角处略有下降，然后在弯曲角不超过[公式：见文]时增加，之后带隙随着弯曲变形的增加而减小。此外，黑色磷光体的带隙在[公式：见正文]弯曲角处发生直接到间接的跃迁。HSE06计算的带隙大于PBE泛函，但变化规律是一致的。通过分析状态密度，我们得出结论，所有未变形和变形的磷烯结构都具有很强的 sp 轨道杂化。此外，p轨道的间隙比s轨道窄，这导致这些结构的带隙更窄。从光学性质分析，我们得出结论，具有[公式：见正文]弯曲角的黑色磷光体具有最高的吸收系数。所有弯曲变形结构的反射率峰值均高于本征黑色磷光体，在这些结构中，具有[公式：见正文]弯曲角的黑色磷光体反射率最高。在[公式：见正文]变形结构处观察到新的光学特性，它首先停止吸收（反射）光。在最高吸收峰和反射峰处观察到红移和蓝移现象。