A large surface-to-volume ratio is an essential feature of 2D materials used in many potential electronic applications. This work proposed that the haeckelite-structured phosphorus can be another promising alternative to the known phosphorus allotropes by DFT calculations. This allotrope can be considered a suitable anode material that may provide outstanding performance in LIBs and SIBs. Our simulations confirm that the haeckelite-structured P, composed of alternate square and octagonal rings, is thermally and mechanically stable. The phosphorus haeckelite exhibits a semiconductor with a bandgap of 2 eV and converts to a metallic phase after Li/Na adsorption, which is profoundly the basis for ideal performance of a battery. It provides a high specific capacity and a small OCV with a minimal volume expansion during lithiation/sodiation. The haeckelite-structured P exhibits much higher Li/Na adsorption properties with a small Li/Na migration barrier, which are highly essential in the charge–discharge performance of LIBs/SIBs. Based on the details mentioned above, our study would supply supportive guidelines to advance better opportunities to design and develop flexible Li/Na-ion batteries for future energy conversion and storage applications.

中文翻译：

---

Haeckelite 磷：一种新兴的二维磷同素异形体，可用于 LIBs/SIBs

大的表面积与体积比是用于许多潜在电子应用的二维材料的基本特征。这项工作提出，通过 DFT 计算，haeckelite 结构的磷可能是已知磷同素异形体的另一种有前途的替代品。这种同素异形体可以被认为是一种合适的负极材料，可以在 LIBs 和 SIBs 中提供出色的性能。我们的模拟证实，由交替的方形和八边形环组成的黑曜石结构的 P 是热和机械稳定的。磷铒石表现出带隙为 2 eV 的半导体，并在 Li/Na 吸附后转化为金属相，这是电池理想性能的重要基础。它提供高比容量和小 OCV，在锂化/钠化过程中体积膨胀最小。菱镁矿结构的 P 表现出更高的 Li/Na 吸附性能和小的 Li/Na 迁移势垒，这对 LIBs/SIBs 的充放电性能非常重要。基于上述细节，我们的研究将为未来的能量转换和存储应用提供更好的机会来设计和开发柔性锂/钠离子电池。