Al-Doped Ge As Anode Material For Rechargeable Ion Batteries: A Density Functional Theory Study

Using first principles calculation based on density functional theory, effect of Al-doping on the adsorption and diffusion behavior of Li/Na/Mg in Ge was investigated. Results show that undoped Ge is unfavorable for Na and Mg insertion. The adsorption can be enhanced by Al-doping. Al-doping has no effect of the diffusion behavior far away from the doping sites. The result indicates that Al-doping is beneficial for the Ge as anode materials to improve the insertion of rechargeable ion batteries.