Novel hybrid honeycomb silicene as anode material for potassium-ion batteries

In the contemporary era of rapid advancements in the domain of information technology, the development and utilisation of novel electrode materials are subject to perpetual technological progress and material innovation. However, silicene is regarded as a highly promising 2D electrode material capable of replacing bulk silicon in the CMOS era due to its high compatibility with silicon-based technologies. The present study provides a rigorous demonstration of the excellent structure and stability of hhk-silicene, a conclusion which is supported by first-principles calculations of density functional theory. A more thorough investigation was conducted into the adsorption behaviour of K/Li/Na on the surface of hhk-silicene monolayers. It was determined that potassium atoms can be stably adsorbed on the hhk-silicene monolayer structure, and that the monolayer exhibits enhanced electrical conductivity both before and after the adsorption of potassium. It is noteworthy that the hhk-silicene monolayer exhibits a high theoretical capacity (718 mA h g −1 ), a suitable open-circuit voltage (0.76 V–1.11 V) and a low diffusion barrier (236 meV). The results of this study indicate that the hhk-silicene monolayer has the potential to be a promising 2D anode material.