Two-dimensional AsP₃ monolayer as an efficient anode material for Li-Ion batteries: a theoretical perspective

Enhancing the rate performance of lithium-ion batteries (LIBs) is crucial to developing electronic devices. In light of the growing demand for consumer electronics, researchers have developed two-dimensional (2D) materials to achieve elevated performance levels. In this study, we applied the density functional theory (DFT) approach to assess the suitability of the novel 2D triphosphide AsP₃ as a potential anode candidate for LIBs. The AsP₃ monolayer exhibits high cohesive energy, outstanding structural stability, and impressive electronic properties. Our finding demonstrates that the valley site As₂ is the optimal adsorption site for the Li atom on the AsP₃ monolayer, with a high negative adsorption energy of -2.42 eV and considerable charge transfer. Moreover, the transition in behavior from semiconductor to metallic after the adsorption of Li on the substrate makes the AsP₃ appropriate as an anode material of LIBs. Meanwhile, the AsP₃ monolayer features a high theoretical storage capacity of around 638.71 mAhg^− 1, exceeding that of commercial graphite and numerous other 2D materials. The diffusion barrier energy of the Li atom on the AsP₃ monolayer is 0.29 eV, which is quite lower than that of many other 2D materials. This indicates rapid charge and discharge processes and underscores the high performance of the AsP₃ monolayer. All these results demonstrate that the AsP₃ monolayer could be a promising candidate for anode material in LIBs, paving the way for feature experimental studies in the development of battery technology.