在二维无金属光催化剂的背景下，我们研究了磷烯衍生物的电子，光学和激子性质的第一性原理方法。虽然二维磷烯不催化完全的水裂解反应，但O、S和N覆盖率大大改善了这种情况，并且在某些覆盖率下易于催化完全反应。我们发现，对于所有这些掺杂剂，0.25 - 0.5 ML覆盖率是更稳定的，并且不引入midgap缺陷态和复合系统保持半导体以及适当对齐的价带和导带。此外，在可见光激发下，在这些复合系统中的光学吸收保持非常高的10 $^5$ cm $^{-1}$，并且磷烯的基本光学各向异性保持完整。我们还研究了通过双层磷烯与氧覆盖层的层厚度的影响。最后，我们研究了这些复合材料中的激子性质，有利于这两个氧化还原反应。目前的研究结果将开辟新的途径，以利用这些无金属磷烯衍生物对它的杰出潜力，在电子显微镜。
英文摘要：
In the context of two-dimensional metal-free photocatalyst, we investigate the electronic, optical and excitonic properties of phosphorene derivatives within first-principles approach. While two-dimensional phosphorene does not catalyze the complete water splitting reactions, O, S, and N coverages improve the situation drastically, and become susceptible to catalyze the complete reaction at certain coverages. We find that for all these dopants, 0.25 -- 0.5 ML coverages are thermodynamically more stable, and does not introduce midgap defect states and the composite systems remain semiconducting along with properly aligned valance and conduction bands. Further, within visible light excitation, the optical absorption remain very high 10$^5$ cm$^{-1}$ in these composite systems, and the fundamental optical anisotropy of phosphorene remains intact. We also investigate the effect of layer thickness through bilayer phosphorene with oxygen coverages. Finally we investigate the excitonic properties in these composite materials that are conducive to both redox reactions. The present results will open up new avenues to take advantage of these metal-free phosphorene derivatives toward its outstanding potential in photocatalysis.
Electronic and optical properties of the fully and partially inverse CoFe$_{2}$O$_{4}$ spinel from first principles calculations including many-body effects
