Lithiation and Sodiation of Hydrogenated Silicene:a Density Functional Theory Investigation.

The next-generation renewable energy machineries necessitate electrodes with appropriate electrochemical performance. Here, we scrutinize the anodic properties of silicane for Li- and Na- ion batteries employing first principle calculations. The projected single layer hydrogen functionalized Si (Si2H2 ) structure is energetically, mechanically, dynamically, and thermally stable based on theoretical simulations, confirming its experimental feasibility. The electronic properties reveal semiconducting nature of silicane on the basis of PBE and HSE06 schemes with an indirect band gap. As anode material for Li- and Na- ion batteries, hydrogenated silicene is showing promising electrochemical performance because of the proper adsorption strength between Si2H2 and the adsorbed Li and Na. The average open circuit voltages for LixSi2H2 and NaxSi2H2 are as low as 0.42 V and 0. 64 V, while its specific capacity is as high as 921 and 1842 mAhg-1 for Li and Na, individually. It also shows the ultra-fast diffusion channels for Li and Na ions. The diffusion barriers for Li and Na migrations are as low as 0.18 eV and 0.14 eV, respectively which reveals rapid charge/discharge processes using hydrogenated silicene as anode. These important features facilitate silicane as favorable anode material for Li/Na- ion batteries.