Novel two-dimensional layered black phosphorus/nano-Si composites anode for Li-ion batteries

Silicon (Si) anodes have high theoretical capacity and two-dimensional (2D) layered black phosphorus (BP) has a special negative Poisson's ratio effect (NPR). Therefore, we combined the 2D layered BP and Si to form a black phosphorus/silicon (BP/Si) composites anode, and investigated its electrochemical and mechanical properties by first-principles calculations based on density functional theory (DFT). The computational results show that the composite anode has higher energy density and better structural stability. Such as lower migration energy barrier and higher Li storage capacity. And by calculating the stress–strain relationship of the composite, it is found that the BP/Si composites anode has better mechanical properties, which means that the composite anode can effectively suppress the volume expansion after Li-ions intercalation, thus making the structure more stable and extending the battery life cycle. This work improves the understanding of the properties of new composites and provides valuable results for the development of 2D layered anode materials and high-performance electrode materials.