Al-Doped Ge as Anode Material for Rechargeable Ion Batteries: a Density Functional Theory Study

作者：Shi, Wenwu^*; Wu, Shiyun; Shi, Jianjian; Jin, Wei; Yin, Guangqiang^*

来源：International Journal of Electrochemical Science, 2016, 11(1): 559-565.

• Density functional theory
• rechargeable ion batteries
• Al-doping
• germanium

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.

• 出版日期2016-1
• 单位四川文理学院; 电子科技大学