Barik Gayatree, Pal Sourav
Department of Chemistry, Indian Institute of Technology Bombay, Mumbai-400 076, India.
Department of Chemical Sciences, Indian Institute of Science Education and Research Kolkata, Mohanpur-741 246, India.
Phys Chem Chem Phys. 2021 Dec 1;23(46):26547-26560. doi: 10.1039/d1cp03662a.
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.
大的表面积与体积之比是许多潜在电子应用中使用的二维材料的一个基本特征。这项工作通过密度泛函理论计算提出，黑磷矿结构的磷可以成为已知磷同素异形体的另一种有前景的替代物。这种同素异形体可以被认为是一种合适的负极材料，可能在锂离子电池和钠离子电池中提供出色的性能。我们的模拟证实，由交替的方形和八边形环组成的黑磷矿结构的磷在热和机械方面是稳定的。黑磷矿磷表现出一种带隙为2 eV的半导体，在锂/钠吸附后转变为金属相，这深刻地是电池理想性能的基础。它提供了高比容量和小的开路电压，在锂化/钠化过程中体积膨胀最小。黑磷矿结构的磷表现出更高的锂/钠吸附性能，锂/钠迁移势垒小，这在锂离子电池/钠离子电池的充放电性能中非常重要。基于上述细节，我们的研究将提供支持性指导方针，以推动为未来能量转换和存储应用设计和开发柔性锂/钠离子电池的更好机会。
