Biaxial compressive strain enhances calcium binding and mobility on two-dimensional ScC: a density functional theory investigation.

In this work, we investigated calcium binding and diffusion on pristine and biaxially strained 2D ScC density functional theory calculations, for potential applications in calcium-ion batteries (CIBs). We found that 2D ScC is metallic under PBE, HSE06, and DFT+ approximation conditions, and thus can be potentially used as an electrode material for CIBs. Results showed that pristine 2D ScC adsorbs calcium modestly, with relatively low binding energy on the most stable site (0.