In this study, the effects of Ge modification of Si anodes in Si-Ge air batteries were investigated by building various atomic models of Si/Ge/GeO₂ interfaces and performing density functional theory calculations. The results showed that the surface passivation could be restrained effectively by Ge modification because the adsorption energies of the GeO₂ units on the Si-Ge anode increased when more Si atoms were substituted by Ge atoms. The electrostatic difference potentials, electron densities, and projected local density of states were also calculated for various Si/Ge/GeO₂ interfaces to determine the differences in the properties of the Si-air battery and Si-Ge air battery. In addition, the I–V curves showed that the Si/Ge/SiO₂/Si devices had higher currents than the Si/SiO₂/Si device and the currents could be modulated by modification with Ge atoms. These findings provide insights into the mechanism responsible for the enhanced properties obtained by modification with Ge and they may facilitate the design of Si-Ge composite anodes for use in air batteries.

在本研究中，通过构建 Si/Ge/GeO ₂界面的各种原子模型并进行密度泛函理论计算，研究了 Ge 改性对 Si-Ge 空气电池中 Si 负极的影响。结果表明，当更多的Si原子被Ge原子取代时，GeO ₂单元在Si-Ge阳极上的吸附能增加，Ge改性可以有效抑制表面钝化。还计算了各种 Si/Ge/GeO ₂界面的静电差电位、电子密度和投影局部状态密度，以确定 Si-空气电池和 Si-Ge 空气电池的性能差异。此外，I-V 曲线表明 Si/Ge/SiO ₂/Si 器件具有比 Si/SiO ₂ /Si 器件更高的电流，并且可以通过用 Ge 原子修饰来调制电流。这些发现提供了对通过用 Ge 修饰获得增强性能的机制的见解，并且它们可能有助于设计用于空气电池的 Si-Ge 复合负极。