Sulfur-doped Bi2Se3 Monolayer as Potential electrode Materials for Mg-ion batteries

Abstract

Magnesium-ion batteries (MIBs) are a front-runner among the alternative battery technologies suggested to substitute the state-of the-art lithium-ion batteries (LIBs). Searching for proper electrode materials for MIBs is critical for the development of MIBs. Using density functional theory (DFT) calculations, Bi2Se3 monolayers with sulfur-doping as potential electrode materials for MIBs were investigated in this work. The effect of S doping on adsorption and diffusion behaviors of Mg ions was mainly studied. The results showed that Mg atoms first prefer to occupy the H sites of both perfect and S-doped Bi2Se3 surfaces. Doping of S atom reduces the corresponding adsorption energy and diffusion barrier of Mg on the surface. The present results give expectation of excellent battery performance by S doping and it is one way to improve electrode materials for the fast charging/discharging of MIBs.