Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

TL;DR

This study uses first-principles DFT calculations to analyze how Na and Li ions interact with silicene, germanene, and stanene, providing insights into their potential for use in ion batteries.

Contribution

It offers a comparative theoretical analysis of ion binding, charge transfer, and diffusion barriers on silicene, germanene, and stanene for battery applications.

Findings

Complete charge transfer confirmed for Na and Li ions.

Identified most stable binding sites and energies.

Compared diffusion barriers for ions on different materials.

Abstract

Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries.