Promising two-dimensional T-silicene as high capacity anode for rechargeable lithium-ion and sodium-ion batteries

Highlights: • We have demonstrated theoretically that 2D T-silicene can be used as an anode material for LIBs/NIBs. • We found the maximum theoretical storage capacity for LIBs and NIBs. • Our research discovered the lattice change of the configuration of T-silicene is 2.59%/1.21% for Li/Na when the adsorption capacity is maximum. • A very low average voltage and diffusion barrier mean that the battery has good application prospects. In recent years, various high-performance electrode materials of alkali metal ion batteries have emerged one after another. Here, for the first time, we used first-principles to explore the possibility of using T-silicene as an anode material in lithium-ion batteries (LIBs) and sodium-ion batteries (NIBs). Firstly, we identified T-silicene is thermally stable at 300 K, then calculated and compared the interaction of Li/Na ions on T-silicene, also gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our research demonstrates that not only the T-silicene lattice change of the configuration is 2.59%/1.21% for Li/Na, which are much lower than other 2D silicene, but also average open-circuit voltage is low as 0.173/0.192 V for Li/Na. Additionally, T-silicene has suitable storage capacity, good electric conductivity, and a low diffusion barrier. As has been stated, our results contribute to the potential application of T-silicene for LIBs/NIBs.