A new phase of III₄–V₄ binary monolayers which is non-planar is presented. This new phase which has a particular semi-buckling pattern, is more stable compared to the recently reported planar and III₂–V₂ ones. In this structure, group-III atoms are located in a hypothetical middling plane while group-V ones are buckling meanderingly around the mentioned plane. Except for B₄Sb₄ and B₄Bi₄, all considered binary compounds in this structure exhibit a direct bandgap at $\Gamma$-point. The obtained bandgaps are modified by the B3LYP functional leading to the higher values. Interestingly, the obtained bandgaps for a couple of compounds closely match the solar peak making them a fascinating candidate for the solar applications. The relative and dynamic stability analysis of the compounds are also presented. Since nanoflakes are extremely attractive for the application regarding catalysts and solar energy, here, the energy gap and photocatalytic characteristics for different compositions of $\xi$-structure III₄–V₄ nanoflakes are also investigated. Furthermore, their nanoflakes with different sizes are also studied due to their potential applications including two-dimensional photocatalyst. In this regard, the variation of the nanoflake energy gap with respect to its corresponding dimensions is also presented.

呈现了非平面的 III ₄ –V ₄二元单层的新相。与最近报道的平面和 III ₂ –V ₂相相比，这种具有特定半屈曲模式的新相更稳定。在这种结构中，III 族原子位于假设的中间平面，而 V 族原子在上述平面周围弯曲弯曲。除 B ₄ Sb ₄和 B ₄ Bi _{4 外}，该结构中所有被考虑的二元化合物在$\Gamma$-观点。获得的带隙由 B3LYP 泛函修改，导致更高的值。有趣的是，获得的几种化合物的带隙与太阳能峰值非常匹配，这使它们成为太阳能应用的迷人候选者。还提供了化合物的相对稳定性和动态稳定性分析。由于纳米薄片对于催化剂和太阳能的应用极具吸引力，这里，不同成分的能隙和光催化特性$\xi$还研究了结构 III ₄ –V ₄纳米薄片。此外，由于其潜在的应用包括二维光催化剂，还研究了它们具有不同尺寸的纳米薄片。在这方面，还介绍了纳米薄片能隙相对于其相应尺寸的变化。